1-[3-(2-methylphenyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 585930
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: N1(C(=O)Cc2cnccc2)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)Cc1cccnc1
• InChI: InChI=1S/C19H22N2O/c1-15-6-2-3-9-18(15)17-8-5-11-21(14-17)19(22)12-16-7-4-10-20-13-16/h2-4,6-7,9-10,13,17H,5,8,11-12,14H2,1H3
• InChIKey: LGZXCLAGPYAHBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenyl)piperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-methylphenyl)piperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 3-{2-[3-(2-methylphenyl)-1-piperidinyl]-2-oxoethyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8152616
• LogD (pH = 7.4): 2.8951488
• Log P: 2.8962955
• 摩尔折射率: 88.5741 cm^3
• 极化性: 34.170517 Å^3
• 极化表面积: 33.2 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: 2.97
• LOG S: -2.58
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3