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

• ChemBase编号: 522463
• 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)Cc1cnccc1
• Canonical SMILES: Cc1ccccc1C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C18H22N2/c1-15-6-2-3-9-18(15)17-8-5-11-20(14-17)13-16-7-4-10-19-12-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3
• InChIKey: YKOLNKUKIPMKQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.25775674
• LogD (pH = 7.4): 1.7289579
• Log P: 3.5595345
• 摩尔折射率: 84.1936 cm^3
• 极化性: 32.617233 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