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

• ChemBase编号: 825503
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 3-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8003223
• LogD (pH = 7.4): 3.8052049
• Log P: 3.8052676
• 摩尔折射率: 93.7247 cm^3
• 极化性: 35.720123 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.28
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4