N-(2,4-dimethoxyphenyl)-3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 538491
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: C(=O)(N1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C26H28N2O5/c1-31-21-9-8-17-13-19(7-6-18(17)14-21)25(29)20-5-4-12-28(16-20)26(30)27-23-11-10-22(32-2)15-24(23)33-3/h6-11,13-15,20H,4-5,12,16H2,1-3H3,(H,27,30)
• InChIKey: MFJABMVZRMOLPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carboxamide
• 别名: N-(2,4-dimethoxyphenyl)-3-(6-methoxy-2-naphthoyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.195874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.824483
• LogD (pH = 7.4): 3.8244762
• Log P: 3.824483
• 摩尔折射率: 127.2759 cm^3
• 极化性: 49.522705 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 4.45
• LOG S: -5.5
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 3