ethyl 4-[6-(2,5-dimethoxyphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridine-3-amido]piperidine-1-carboxylate

• ChemBase编号: 337624
• 分子式: C31H36N4O5
• 平均质量: 544.64134
• 单一同位素质量: 544.26857027
• SMILES: c1(c(C(=O)NC2CCN(C(=O)OCC)CC2)ccc(n1)c1c(ccc(c1)OC)OC)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1ccc(nc1N1CCc2c(C1)cccc2)c1cc(OC)ccc1OC
• InChI: InChI=1S/C31H36N4O5/c1-4-40-31(37)34-17-14-23(15-18-34)32-30(36)25-10-11-27(26-19-24(38-2)9-12-28(26)39-3)33-29(25)35-16-13-21-7-5-6-8-22(21)20-35/h5-12,19,23H,4,13-18,20H2,1-3H3,(H,32,36)
• InChIKey: QLGCDROBDODRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(2,5-dimethoxyphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridine-3-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(2,5-dimethoxyphenyl)pyridine-3-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[2-(3,4-dihydro-2(1H)-isoquinolinyl)-6-(2,5-dimethoxyphenyl)-3-pyridinyl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.318982
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.2374825
• LogD (pH = 7.4): 4.2441993
• Log P: 4.2442856
• 摩尔折射率: 154.3256 cm^3
• 极化性: 59.604095 Å^3
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.71
• LOG S: -8.53
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 4