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

• ChemBase编号: 550274
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCC(O)COC)CC1
• Canonical SMILES: COCC(CNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)O
• InChI: InChI=1S/C23H30N4O3/c1-30-15-18(28)14-24-23(29)17-10-12-27(13-11-17)22-19-8-5-9-20(19)25-21(26-22)16-6-3-2-4-7-16/h2-4,6-7,17-18,28H,5,8-15H2,1H3,(H,24,29)
• InChIKey: WSJARZVXSVOBMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.068068
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4614902
• LogD (pH = 7.4): 2.8491728
• Log P: 2.857287
• 摩尔折射率: 127.4397 cm^3
• 极化性: 44.795376 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -4.97
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6