1-(2-methoxyacetyl)-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 680230
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)COC)CC(C(=O)NCc2cc(c3ccccc3)ccc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-27-16-21(25)24-12-6-11-20(15-24)22(26)23-14-17-7-5-10-19(13-17)18-8-3-2-4-9-18/h2-5,7-10,13,20H,6,11-12,14-16H2,1H3,(H,23,26)
• InChIKey: QWCHKNVKCRCLQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
• 别名: N-(3-biphenylylmethyl)-1-(methoxyacetyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.725825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2603922
• LogD (pH = 7.4): 2.2603922
• Log P: 2.2603922
• 摩尔折射率: 105.4083 cm^3
• 极化性: 42.07528 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.91
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6