ethyl 4-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 324824
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C23H31N3O3/c1-6-29-23(28)21-16(4)20(17(5)24-21)22(27)26-11-7-8-19(13-26)25-18-10-9-14(2)15(3)12-18/h9-10,12,19,24-25H,6-8,11,13H2,1-5H3
• InChIKey: ONBRUYQYRUKOLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.178974
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.961721
• LogD (pH = 7.4): 4.1089892
• Log P: 4.1112976
• 摩尔折射率: 118.1073 cm^3
• 极化性: 43.414246 Å^3
• 极化表面积: 74.43 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: 3
• 质子供体: 2
• Log P: 4.65
• LOG S: -7.47
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4