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

• ChemBase编号: 655187
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NC2CCCC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NC1CCCC1
• InChI: InChI=1S/C24H30N4O/c29-24(25-19-11-4-5-12-19)18-10-7-15-28(16-18)23-20-13-6-14-21(20)26-22(27-23)17-8-2-1-3-9-17/h1-3,8-9,18-19H,4-7,10-16H2,(H,25,29)
• InChIKey: SMIMQAUVFAOVFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.526078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6379056
• LogD (pH = 7.4): 5.021795
• Log P: 5.0297894
• 摩尔折射率: 126.6929 cm^3
• 极化性: 44.601986 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: 4.85
• LOG S: -6.77
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4