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

• ChemBase编号: 681094
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H30N4O2/c29-19-11-15-28(16-12-19)24(30)18-9-13-27(14-10-18)23-20-7-4-8-21(20)25-22(26-23)17-5-2-1-3-6-17/h1-3,5-6,18-19,29H,4,7-16H2
• InChIKey: PLMCHJBLKJXHFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)piperidin-4-ol
• IUPAC传统名: 1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)piperidin-4-ol
• 别名: 1-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinyl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7880576
• LogD (pH = 7.4): 3.1764023
• Log P: 3.184525
• 摩尔折射率: 129.0547 cm^3
• 极化性: 45.213627 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -5.41
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3