methyl 4-{[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 519404
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1ccc(N2C(=O)CCC2C)cc1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C18H24N4O4/c1-13-3-8-16(23)22(13)15-6-4-14(5-7-15)19-17(24)20-9-11-21(12-10-20)18(25)26-2/h4-7,13H,3,8-12H2,1-2H3,(H,19,24)
• InChIKey: CQCMLZZAAFMHKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]carbamoyl}piperazine-1-carboxylate
• 别名: methyl 4-({[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]amino}carbonyl)piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.529555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76342225
• LogD (pH = 7.4): 0.76342195
• Log P: 0.76342225
• 摩尔折射率: 96.629 cm^3
• 极化性: 36.46312 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 0.0
• LOG S: -3.14
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3