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

• ChemBase编号: 514050
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N2CCC(C(=O)N)CC2)CCC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H31N5O2/c26-22(31)17-11-14-29(15-12-17)25(32)19-8-5-13-30(16-19)24-20-9-4-10-21(20)27-23(28-24)18-6-2-1-3-7-18/h1-3,6-7,17,19H,4-5,8-16H2,(H2,26,31)
• InChIKey: XVLQOWFCFXLDIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.088545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8627372
• LogD (pH = 7.4): 3.2472005
• Log P: 3.2552025
• 摩尔折射率: 135.3805 cm^3
• 极化性: 47.644962 Å^3
• 极化表面积: 92.42 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: 1
• Log P: 2.21
• LOG S: -4.58
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4