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

• ChemBase编号: 578677
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1ccccc1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCCc1ccccc1
• InChI: InChI=1S/C22H32N2O2/c25-21-14-13-20(17-24(21)16-19-10-5-2-6-11-19)22(26)23-15-7-12-18-8-3-1-4-9-18/h1,3-4,8-9,19-20H,2,5-7,10-17H2,(H,23,26)
• InChIKey: YANXOKUYISHHSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.016539
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4560068
• LogD (pH = 7.4): 3.456007
• Log P: 3.456007
• 摩尔折射率: 104.274 cm^3
• 极化性: 40.753746 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.91
• LOG S: -4.57
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7