4-cyclohexyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 565269
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N1CCN(CC1)C1CCCCC1)Nc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCCC1)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C21H30N4O2/c26-20-7-4-12-25(20)19-10-8-17(9-11-19)22-21(27)24-15-13-23(14-16-24)18-5-2-1-3-6-18/h8-11,18H,1-7,12-16H2,(H,22,27)
• InChIKey: QGAWECSJMJFLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-cyclohexyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-cyclohexyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.536883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33930573
• LogD (pH = 7.4): 1.4348282
• Log P: 2.2999322
• 摩尔折射率: 107.3296 cm^3
• 极化性: 40.818913 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.66
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3