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

• ChemBase编号: 715539
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)OCC)CCC(NC(=O)Nc2ccc(c3occc3)cc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C19H23N3O4/c1-2-25-19(24)22-11-9-16(10-12-22)21-18(23)20-15-7-5-14(6-8-15)17-4-3-13-26-17/h3-8,13,16H,2,9-12H2,1H3,(H2,20,21,23)
• InChIKey: JAFCLPAZXAXLHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179584
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0383582
• LogD (pH = 7.4): 2.0383575
• Log P: 2.0383582
• 摩尔折射率: 98.116 cm^3
• 极化性: 38.22484 Å^3
• 极化表面积: 83.81 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: 3.11
• LOG S: -4.46
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5