4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 597707
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1)Nc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)Nc1ccccc1)NC1CC1
• InChI: InChI=1S/C21H30N4O2/c26-20(22-18-8-9-18)16-5-4-12-25(15-16)19-10-13-24(14-11-19)21(27)23-17-6-2-1-3-7-17/h1-3,6-7,16,18-19H,4-5,8-15H2,(H,22,26)(H,23,27)
• InChIKey: DISJVSDIMDUZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-[3-(cyclopropylcarbamoyl)piperidin-1-yl]-N-phenylpiperidine-1-carboxamide
• 别名: N~3~-cyclopropyl-N~1~'-phenyl-1,4'-bipiperidine-1',3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.421636
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9010882
• LogD (pH = 7.4): -0.55712444
• Log P: 1.462885
• 摩尔折射率: 107.0002 cm^3
• 极化性: 40.833603 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.77
• LOG S: -3.67
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4