2-cyano-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)benzamide

• ChemBase编号: 526229
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)c1c(C#N)cccc1
• Canonical SMILES: CCN(C(=O)c1ccccc1C#N)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C25H31N3O/c1-3-28(25(29)24-11-7-6-10-23(24)18-26)19-21-12-15-27(16-13-21)17-14-22-9-5-4-8-20(22)2/h4-11,21H,3,12-17,19H2,1-2H3
• InChIKey: LDKJVIMECGZYNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyano-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)benzamide
• IUPAC传统名: 2-cyano-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)benzamide
• 别名: 2-cyano-N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1784317
• LogD (pH = 7.4): 2.617339
• Log P: 4.498105
• 摩尔折射率: 120.0779 cm^3
• 极化性: 45.511543 Å^3
• 极化表面积: 47.34 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: 3.45
• LOG S: -5.25
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 7