4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 382570
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: N1(C(=O)c2ccncc2)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1ccncc1)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H24N2O/c1-16-5-2-3-7-18(16)9-8-17-6-4-14-22(15-17)20(23)19-10-12-21-13-11-19/h2-3,5,7,10-13,17H,4,6,8-9,14-15H2,1H3
• InChIKey: WFNUQPYYOCTJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 4-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}pyridine
• 别名: 4-({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): 3.8023984
• LogD (pH = 7.4): 3.805231
• Log P: 3.8052676
• 摩尔折射率: 93.7247 cm^3
• 极化性: 35.71947 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: -4.31
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4