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

• ChemBase编号: 731664
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)CCC1)c1cc(NC(=O)NC2CCN(C(=O)OCC)CC2)ccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C19H26N4O4/c1-2-27-19(26)22-11-8-14(9-12-22)20-18(25)21-15-5-3-6-16(13-15)23-10-4-7-17(23)24/h3,5-6,13-14H,2,4,7-12H2,1H3,(H2,20,21,25)
• InChIKey: WFDYINGJEUVXKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.262321
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.65966564
• LogD (pH = 7.4): 0.6596651
• Log P: 0.65966564
• 摩尔折射率: 101.4631 cm^3
• 极化性: 38.29548 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -3.0
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5