ethyl 5-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 780512
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C21H27N3O4/c1-5-28-20(26)17-14(3)18(23-15(17)4)19(25)24-10-8-21(27,9-11-24)16-7-6-13(2)12-22-16/h6-7,12,23,27H,5,8-11H2,1-4H3
• InChIKey: BANKUGICLGEGED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 5-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• 别名: ethyl 5-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.092221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8737007
• LogD (pH = 7.4): 1.9904814
• Log P: 1.9922918
• 摩尔折射率: 107.2697 cm^3
• 极化性: 40.25501 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.89
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5