N-benzyl-1-cyclopropyl-6-oxo-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 440655
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1(CC(C(=O)N(Cc2ccccc2)CCc2ccccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(N(Cc1ccccc1)CCc1ccccc1)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C24H28N2O2/c27-23-14-11-21(18-26(23)22-12-13-22)24(28)25(17-20-9-5-2-6-10-20)16-15-19-7-3-1-4-8-19/h1-10,21-22H,11-18H2
• InChIKey: FRRRZKONCGMXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-cyclopropyl-6-oxo-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-cyclopropyl-6-oxo-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-benzyl-1-cyclopropyl-6-oxo-N-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3108685
• LogD (pH = 7.4): 3.310869
• Log P: 3.310869
• 摩尔折射率: 110.6485 cm^3
• 极化性: 42.98576 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.23
• LOG S: -4.7
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7