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Common name


piperalin

Formula


C16H21Cl2NO2

CAS


3478-94-2

IUPAC name


3-(2-methyl-1-piperidinyl)propyl 3,4-dichlorobenzoate

SMILES


CC1CCCCN1CCCOC(=O)c1ccc(c(c1)Cl)Cl

INCHI


InChI=1S/C16H21Cl2NO2/c1-12-5-2-3-8-19(12)9-4-10-21-16(20)13-6-7-14(17)15(18)11-13/h6-7,11-12H,2-5,8-10H2,1H3

Physicochemical Properties

Molecular weight:

330.103

Molar refractivity:

80.539

Num. bonds:

22

Num. double bonds:

4

Num. triple bonds:

0

Num. heavy atoms:

21

Num. nitrogen atom:

1

Num. oxygen atoms:

2

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

2

Num. H-bond acc:

2

Num. H-bond donors:

1

Complexity of system:

64.05

Lipophilicity

ALogP:

-0.706

MLogP:

2.67

XLogP:

3.2

Water Solubility

CLogS:

-4.933

Geometric

PPSA-1:

421.425

PNSA-1:

260.46

RPCS:

1.628

RNCS:

0

THSA:

636.122

TPSA:

45.764

RHSA:

0.933

RPSA:

0.067

Electrostatic

RPCG:

0.193

RNCG:

0.232

Flexibility

Num. Rot. bonds: 6

6

Frac. of Rot. bonds:

0.273

AgroPAD

Photostability

Num. arom. bonds:

6

Num. arom. atoms:

6

Num. arom. rings:

1

Num. rings:

2

Topological

topoRadius:

7

topoDiameter:

13

TopoPSA:

30.74
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Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

1.591

QEF:

0.616

Gau:

5.44847