4-{[4-(4-chlorophenoxy)piperidin-1-yl]methyl}pyridine

• ChemBase ID: 532989
• Molecular Formular: C17H19ClN2O
• Molecular Mass: 302.79856
• Monoisotopic Mass: 302.11859092
• SMILES: N1(Cc2ccncc2)CCC(Oc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C17H19ClN2O/c18-15-1-3-16(4-2-15)21-17-7-11-20(12-8-17)13-14-5-9-19-10-6-14/h1-6,9-10,17H,7-8,11-13H2
• InChIKey: CEBQZSFRADXUAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(4-chlorophenoxy)piperidin-1-yl]methyl}pyridine
• IUPAC Traditional name: 4-{[4-(4-chlorophenoxy)piperidin-1-yl]methyl}pyridine
• Synonyms: 4-{[4-(4-chlorophenoxy)-1-piperidinyl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45200294
• LogD (pH = 7.4): 2.221069
• Log P: 2.953226
• Molar Refractivity: 85.2328 cm^3
• Polarizability: 33.39892 Å^3
• Polar Surface Area: 25.36 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: 3.14
• LOG S: -1.78
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 4