1-{[3,5-dichloro-4-(propan-2-yloxy)phenyl]methyl}piperidine-4-carbonitrile

• ChemBase ID: 754906
• Molecular Formular: C16H20Cl2N2O
• Molecular Mass: 327.2488
• Monoisotopic Mass: 326.09526863
• SMILES: c1(c(cc(cc1Cl)CN1CCC(C#N)CC1)Cl)OC(C)C
• Canonical SMILES: CC(Oc1c(Cl)cc(cc1Cl)CN1CCC(CC1)C#N)C
• InChI: InChI=1S/C16H20Cl2N2O/c1-11(2)21-16-14(17)7-13(8-15(16)18)10-20-5-3-12(9-19)4-6-20/h7-8,11-12H,3-6,10H2,1-2H3
• InChIKey: XINJBPDICMABSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3,5-dichloro-4-(propan-2-yloxy)phenyl]methyl}piperidine-4-carbonitrile
• IUPAC Traditional name: 1-[(3,5-dichloro-4-isopropoxyphenyl)methyl]piperidine-4-carbonitrile
• Synonyms: 1-(3,5-dichloro-4-isopropoxybenzyl)piperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.100542
• LogD (pH = 7.4): 3.8436003
• Log P: 3.8695033
• Molar Refractivity: 87.2021 cm^3
• Polarizability: 33.84668 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.47
• LOG S: -3.81
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 4