methyl 4-[(4-carbamoyl-3-chlorophenyl)carbamoyl]piperazine-1-carboxylate

• ChemBase编号: 382899
• 分子式: C14H17ClN4O4
• 平均质量: 340.76218
• 单一同位素质量: 340.09383272
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1cc(c(C(=O)N)cc1)Cl
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C14H17ClN4O4/c1-23-14(22)19-6-4-18(5-7-19)13(21)17-9-2-3-10(12(16)20)11(15)8-9/h2-3,8H,4-7H2,1H3,(H2,16,20)(H,17,21)
• InChIKey: NROYRPXYKZHEIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4-carbamoyl-3-chlorophenyl)carbamoyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[(4-carbamoyl-3-chlorophenyl)carbamoyl]piperazine-1-carboxylate
• 别名: methyl 4-({[4-(aminocarbonyl)-3-chlorophenyl]amino}carbonyl)piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 12.48758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4727526
• LogD (pH = 7.4): 0.47275123
• Log P: 0.4727528
• 摩尔折射率: 85.2192 cm^3
• 极化性: 31.629578 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.89
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 3