3-{2-[3-(4-chlorophenyl)piperidin-1-yl]ethyl}pyridine

• ChemBase ID: 526210
• Molecular Formular: C18H21ClN2
• Molecular Mass: 300.82574
• Monoisotopic Mass: 300.13932636
• SMILES: N1(CC(c2ccc(cc2)Cl)CCC1)CCc1cnccc1
• Canonical SMILES: Clc1ccc(cc1)C1CCCN(C1)CCc1cccnc1
• InChI: InChI=1S/C18H21ClN2/c19-18-7-5-16(6-8-18)17-4-2-11-21(14-17)12-9-15-3-1-10-20-13-15/h1,3,5-8,10,13,17H,2,4,9,11-12,14H2
• InChIKey: SPPUSGMLRVVNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(4-chlorophenyl)piperidin-1-yl]ethyl}pyridine
• IUPAC Traditional name: 3-{2-[3-(4-chlorophenyl)piperidin-1-yl]ethyl}pyridine
• Synonyms: 3-{2-[3-(4-chlorophenyl)-1-piperidinyl]ethyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.54841375
• LogD (pH = 7.4): 1.8807671
• Log P: 3.938819
• Molar Refractivity: 88.7122 cm^3
• Polarizability: 34.42732 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.93
• LOG S: -4.17
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4