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

• ChemBase编号: 521273
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H33N3O3/c1-5-30-24(29)21-17(2)22(25-18(21)3)23(28)27-14-9-12-20(16-27)26(4)15-13-19-10-7-6-8-11-19/h6-8,10-11,20,25H,5,9,12-16H2,1-4H3
• InChIKey: JKUZNKPZYCBMNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.095856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6532658
• LogD (pH = 7.4): 2.2578292
• Log P: 3.8417344
• 摩尔折射率: 121.1288 cm^3
• 极化性: 45.71662 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.86
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6