1-(2-methoxyacetyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 858116
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)COC)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C22H26N2O4/c1-27-15-21(25)24-12-4-6-18(14-24)22(26)23-19-10-8-16(9-11-19)17-5-3-7-20(13-17)28-2/h3,5,7-11,13,18H,4,6,12,14-15H2,1-2H3,(H,23,26)
• InChIKey: VPHIUNWUKGIHPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(methoxyacetyl)-N-(3'-methoxy-4-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.922119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3958163
• LogD (pH = 7.4): 2.3958163
• Log P: 2.3958163
• 摩尔折射率: 108.8173 cm^3
• 极化性: 42.72982 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.73
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4