N-(4-cyanonaphthalen-1-yl)-4-cyclohexyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 475991
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCCC1)Nc1c2c(c(C#N)cc1)cccc2
• Canonical SMILES: N#Cc1ccc(c2c1cccc2)NC(=O)N1CCN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C22H24N4O2/c23-14-16-10-11-20(19-9-5-4-8-18(16)19)24-22(28)25-12-13-26(21(27)15-25)17-6-2-1-3-7-17/h4-5,8-11,17H,1-3,6-7,12-13,15H2,(H,24,28)
• InChIKey: IDUDJXCLDRADMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyanonaphthalen-1-yl)-4-cyclohexyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(4-cyanonaphthalen-1-yl)-4-cyclohexyl-3-oxopiperazine-1-carboxamide
• 别名: N-(4-cyano-1-naphthyl)-4-cyclohexyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.483528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.916474
• LogD (pH = 7.4): 2.9164708
• Log P: 2.916474
• 摩尔折射率: 108.3083 cm^3
• 极化性: 42.007088 Å^3
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.82
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 2