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

• ChemBase编号: 451209
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCC(O)C)CC1
• Canonical SMILES: CC(CNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)O
• InChI: InChI=1S/C22H28N4O2/c1-15(27)14-23-22(28)17-10-12-26(13-11-17)21-18-8-5-9-19(18)24-20(25-21)16-6-3-2-4-7-16/h2-4,6-7,15,17,27H,5,8-14H2,1H3,(H,23,28)
• InChIKey: TWPHJSNQDFUJHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.049236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9299176
• LogD (pH = 7.4): 3.3180175
• Log P: 3.3261368
• 摩尔折射率: 121.1448 cm^3
• 极化性: 42.258823 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -5.18
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5