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

• ChemBase编号: 564549
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC2CCNCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NC1CCNCC1
• InChI: InChI=1S/C24H31N5O/c30-24(26-19-9-13-25-14-10-19)18-11-15-29(16-12-18)23-20-7-4-8-21(20)27-22(28-23)17-5-2-1-3-6-17/h1-3,5-6,18-19,25H,4,7-16H2,(H,26,30)
• InChIKey: BLSLLYGHIGLZHH-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-4-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(piperidin-4-yl)piperidine-4-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-piperidin-4-ylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.515788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.50162035
• LogD (pH = 7.4): 0.6675992
• Log P: 3.2337947
• 摩尔折射率: 130.5901 cm^3
• 极化性: 46.127205 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: 2.4
• LOG S: -4.21
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4