3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyridine

• ChemBase ID: 825503
• Molecular Formular: C20H24N2O
• Molecular Mass: 308.41736
• Monoisotopic Mass: 308.1888634
• SMILES: N1(C(=O)c2cnccc2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H24N2O/c1-16-6-2-3-8-18(16)11-10-17-7-5-13-22(15-17)20(23)19-9-4-12-21-14-19/h2-4,6,8-9,12,14,17H,5,7,10-11,13,15H2,1H3
• InChIKey: SONOMKPTJOBKNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC Traditional name: 3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyridine
• Synonyms: 3-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8003223
• LogD (pH = 7.4): 3.8052049
• Log P: 3.8052676
• Molar Refractivity: 93.7247 cm^3
• Polarizability: 35.720123 Å^3
• Polar Surface Area: 33.2 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: 3.61
• LOG S: -4.28
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4