2-{[3-(2-methylphenyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 789792
• 分子式: C18H22N2
• 平均质量: 266.38068
• 单一同位素质量: 266.17829871
• SMILES: N1(CC(c2c(C)cccc2)CCC1)Cc1ncccc1
• Canonical SMILES: Cc1ccccc1C1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C18H22N2/c1-15-7-2-3-10-18(15)16-8-6-12-20(13-16)14-17-9-4-5-11-19-17/h2-5,7,9-11,16H,6,8,12-14H2,1H3
• InChIKey: LXDYKMKGIZDHFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-methylphenyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-{[3-(2-methylphenyl)piperidin-1-yl]methyl}pyridine
• 别名: 2-{[3-(2-methylphenyl)-1-piperidinyl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7833566
• LogD (pH = 7.4): 2.5376272
• Log P: 3.6410065
• 摩尔折射率: 83.6714 cm^3
• 极化性: 32.618114 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.22
• LOG S: -1.58
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3