ethyl 4-[3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 341468
• 分子式: C23H27FN2O5
• 平均质量: 430.4692832
• 单一同位素质量: 430.19040019
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C23H27FN2O5/c1-5-31-23(29)20-13(2)19(14(3)25-20)22(28)26-10-6-7-16(12-26)21(27)15-8-9-18(30-4)17(24)11-15/h8-9,11,16,25H,5-7,10,12H2,1-4H3
• InChIKey: GDGYIHFZBOXEDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.180529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.312678
• LogD (pH = 7.4): 3.3126159
• Log P: 3.312679
• 摩尔折射率: 115.2555 cm^3
• 极化性: 42.900646 Å^3
• 极化表面积: 88.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.9
• 极化表面积: 88.7 Å^2
• 可自由旋转的化学键: 4