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

• ChemBase编号: 854401
• 分子式: C23H28N2O5
• 平均质量: 412.47882
• 单一同位素质量: 412.19982201
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1CC(C(=O)c2c(OC)cccc2)CCC1
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCCC(C1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C23H28N2O5/c1-5-30-23(28)19-14(2)20(24-15(19)3)22(27)25-12-8-9-16(13-25)21(26)17-10-6-7-11-18(17)29-4/h6-7,10-11,16,24H,5,8-9,12-13H2,1-4H3
• InChIKey: LMSWTMNQRCIKIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.093693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.169976
• LogD (pH = 7.4): 3.1699
• Log P: 3.169977
• 摩尔折射率: 115.0391 cm^3
• 极化性: 43.184063 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: 3.87
• LOG S: -5.79
• 极化表面积: 88.7 Å^2
• 可自由旋转的化学键: 4