N-benzyl-1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 503396
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: C1(C(=O)N2CCC(N3CC(C(=O)NCc4ccccc4)CCC3)CC2)(CC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1(C)CC1)NCc1ccccc1
• InChI: InChI=1S/C23H33N3O2/c1-23(11-12-23)22(28)25-14-9-20(10-15-25)26-13-5-8-19(17-26)21(27)24-16-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-17H2,1H3,(H,24,27)
• InChIKey: YMRPUTGTEUUTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-benzyl-1'-[(1-methylcyclopropyl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.617259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.242974
• LogD (pH = 7.4): 0.01754131
• Log P: 2.1499052
• 摩尔折射率: 111.17 cm^3
• 极化性: 43.389923 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.16
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5