N-(3-cyclopentylpropyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 464893
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: N1(C(=O)CCC(C(=O)NCCCC2CCCC2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCCC1CCCC1
• InChI: InChI=1S/C23H34N2O2/c26-22-15-14-21(23(27)24-16-6-12-19-10-4-5-11-19)18-25(22)17-7-13-20-8-2-1-3-9-20/h1-3,8-9,19,21H,4-7,10-18H2,(H,24,27)
• InChIKey: IHHYAZVUVHWQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-(3-cyclopentylpropyl)-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.942261
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8226218
• LogD (pH = 7.4): 3.822622
• Log P: 3.822622
• 摩尔折射率: 108.952 cm^3
• 极化性: 42.597015 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.02
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 9