N-cyclohexyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 701357
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC2CCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NC1CCCCC1
• InChI: InChI=1S/C25H32N4O/c30-25(26-20-10-5-2-6-11-20)19-14-16-29(17-15-19)24-21-12-7-13-22(21)27-23(28-24)18-8-3-1-4-9-18/h1,3-4,8-9,19-20H,2,5-7,10-17H2,(H,26,30)
• InChIKey: XEJLNQCJYPHOCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclohexyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclohexyl-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.556405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9085073
• LogD (pH = 7.4): 5.2959776
• Log P: 5.304089
• 摩尔折射率: 131.4479 cm^3
• 极化性: 46.446068 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.53
• LOG S: -6.81
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4