2-methyl-2-(phenylamino)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide

• ChemBase编号: 758455
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: C(=O)(C(Nc1ccccc1)(C)C)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C(Nc1ccccc1)(C)C)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-23(2,25-20-12-7-4-8-13-20)22(27)24-21-14-9-16-26(18-21)17-15-19-10-5-3-6-11-19/h3-8,10-13,21,25H,9,14-18H2,1-2H3,(H,24,27)
• InChIKey: CKUZXWCLSFSXTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(phenylamino)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• IUPAC传统名: 2-methyl-2-(phenylamino)-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
• 别名: 2-methyl-N~2~-phenyl-N~1~-[1-(2-phenylethyl)-3-piperidinyl]alaninamide

理论计算性质

JChem

• Acid pKa: 15.729939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1213874
• LogD (pH = 7.4): 2.893257
• Log P: 3.8396142
• 摩尔折射率: 112.8604 cm^3
• 极化性: 43.282497 Å^3
• 极化表面积: 44.37 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: 2
• 质子供体: 2
• Log P: 3.32
• LOG S: -4.7
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7