ethyl 4-({[2-methyl-3-(1H-pyrrol-1-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate

• ChemBase编号: 570968
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(n2cccc2)cccc1NC(=O)NC1CCN(C(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C20H26N4O3/c1-3-27-20(26)24-13-9-16(10-14-24)21-19(25)22-17-7-6-8-18(15(17)2)23-11-4-5-12-23/h4-8,11-12,16H,3,9-10,13-14H2,1-2H3,(H2,21,22,25)
• InChIKey: YMYZHZBVNKKBKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[2-methyl-3-(1H-pyrrol-1-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[2-methyl-3-(pyrrol-1-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-[({[2-methyl-3-(1H-pyrrol-1-yl)phenyl]amino}carbonyl)amino]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.582733
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8058262
• LogD (pH = 7.4): 2.805826
• Log P: 2.8058262
• 摩尔折射率: 115.3825 cm^3
• 极化性: 40.152576 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.51
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5