2-(1-{[4-(pyridin-3-yl)phenyl]methyl}piperidin-2-yl)pyridine

• ChemBase ID: 317373
• Molecular Formular: C22H23N3
• Molecular Mass: 329.43812
• Monoisotopic Mass: 329.18919775
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1ccc(c2cnccc2)cc1
• Canonical SMILES: c1ccc(nc1)C1CCCCN1Cc1ccc(cc1)c1cccnc1
• InChI: InChI=1S/C22H23N3/c1-3-14-24-21(7-1)22-8-2-4-15-25(22)17-18-9-11-19(12-10-18)20-6-5-13-23-16-20/h1,3,5-7,9-14,16,22H,2,4,8,15,17H2
• InChIKey: CIJYUNDZWYMQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[4-(pyridin-3-yl)phenyl]methyl}piperidin-2-yl)pyridine
• IUPAC Traditional name: 2-(1-{[4-(pyridin-3-yl)phenyl]methyl}piperidin-2-yl)pyridine
• Synonyms: 2-{1-[4-(3-pyridinyl)benzyl]-2-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4780029
• LogD (pH = 7.4): 3.2952332
• Log P: 3.9947906
• Molar Refractivity: 101.4008 cm^3
• Polarizability: 41.050034 Å^3
• Polar Surface Area: 29.02 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: 3.16
• LOG S: -1.99
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4