N-(3-acetylphenyl)-3-[methyl(2-phenylethyl)amino]piperidine-1-carboxamide

• ChemBase编号: 644608
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CC(N(CCc2ccccc2)C)CCC1)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)Nc1cccc(c1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-18(27)20-10-6-11-21(16-20)24-23(28)26-14-7-12-22(17-26)25(2)15-13-19-8-4-3-5-9-19/h3-6,8-11,16,22H,7,12-15,17H2,1-2H3,(H,24,28)
• InChIKey: TZBPNWFGNGCHRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetylphenyl)-3-[methyl(2-phenylethyl)amino]piperidine-1-carboxamide
• IUPAC传统名: N-(3-acetylphenyl)-3-[methyl(2-phenylethyl)amino]piperidine-1-carboxamide
• 别名: N-(3-acetylphenyl)-3-[methyl(2-phenylethyl)amino]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.113957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67779905
• LogD (pH = 7.4): 2.4504125
• Log P: 3.3797536
• 摩尔折射率: 114.3918 cm^3
• 极化性: 43.29008 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.54
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6