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

• ChemBase编号: 790128
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCO)CCC1
• Canonical SMILES: OCCNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c26-13-11-22-21(27)16-8-5-12-25(14-16)20-17-9-4-10-18(17)23-19(24-20)15-6-2-1-3-7-15/h1-3,6-7,16,26H,4-5,8-14H2,(H,22,27)
• InChIKey: VVUMEOIRLRSHLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.669197
• LogD (pH = 7.4): 3.053581
• Log P: 3.061582
• 摩尔折射率: 116.572 cm^3
• 极化性: 40.417126 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
• Acid pKa: 15.1942625

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.29
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5