1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(piperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 458635
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NC2CCNCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NC1CCNCC1
• InChI: InChI=1S/C24H31N5O/c30-24(26-19-11-13-25-14-12-19)18-8-5-15-29(16-18)23-20-9-4-10-21(20)27-22(28-23)17-6-2-1-3-7-17/h1-3,6-7,18-19,25H,4-5,8-16H2,(H,26,30)
• InChIKey: JHVMXKHWBISREZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(piperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(piperidin-4-yl)piperidine-3-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-piperidin-4-ylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.526642
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35180217
• LogD (pH = 7.4): 0.81365776
• Log P: 3.3797343
• 摩尔折射率: 130.4361 cm^3
• 极化性: 46.12719 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.23
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4