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

• ChemBase编号: 401983
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(=O)CCC(C(=O)NC2CC2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NC1CC1
• InChI: InChI=1S/C18H24N2O2/c21-17-11-8-15(18(22)19-16-9-10-16)13-20(17)12-4-7-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2,(H,19,22)
• InChIKey: JVKHCVCQIYOBCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.622979
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8072882
• LogD (pH = 7.4): 1.8072884
• Log P: 1.8072884
• 摩尔折射率: 85.7402 cm^3
• 极化性: 33.384407 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.71
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6