N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-(pyridin-2-yl)acetamide

• ChemBase编号: 400366
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: C(=O)(Cc1ncccc1)N(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1C)C)Cc1ccccn1
• InChI: InChI=1S/C23H31N3O/c1-19-8-3-4-10-21(19)12-15-26-14-7-9-20(18-26)17-25(2)23(27)16-22-11-5-6-13-24-22/h3-6,8,10-11,13,20H,7,9,12,14-18H2,1-2H3
• InChIKey: VWYZPDXPGHLUTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-(pyridin-2-yl)acetamide
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-2-(2-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1028264
• LogD (pH = 7.4): 1.5181379
• Log P: 3.4751008
• 摩尔折射率: 111.0314 cm^3
• 极化性: 42.997417 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.79
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7