3-{[1-(2,3-dimethylphenyl)piperidin-4-yl](methyl)amino}-N-methylpropanamide

• ChemBase编号: 746660
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(c2c(c(ccc2)C)C)CCC(CC1)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(C1CCN(CC1)c1cccc(c1C)C)C
• InChI: InChI=1S/C18H29N3O/c1-14-6-5-7-17(15(14)2)21-12-8-16(9-13-21)20(4)11-10-18(22)19-3/h5-7,16H,8-13H2,1-4H3,(H,19,22)
• InChIKey: SLXCGNGKZVJTBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,3-dimethylphenyl)piperidin-4-yl](methyl)amino}-N-methylpropanamide
• IUPAC传统名: 3-{[1-(2,3-dimethylphenyl)piperidin-4-yl](methyl)amino}-N-methylpropanamide
• 别名: 3-[[1-(2,3-dimethylphenyl)piperidin-4-yl](methyl)amino]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.18013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1865464
• LogD (pH = 7.4): -0.07781067
• Log P: 2.266668
• 摩尔折射率: 93.523 cm^3
• 极化性: 35.42677 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.71
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5