1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)piperidin-4-ol

• ChemBase编号: 857161
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N2CCC(CC2)O)CCC1
• Canonical SMILES: OC1CCN(CC1)C(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H30N4O2/c29-19-11-14-27(15-12-19)24(30)18-8-5-13-28(16-18)23-20-9-4-10-21(20)25-22(26-23)17-6-2-1-3-7-17/h1-3,6-7,18-19,29H,4-5,8-16H2
• InChIKey: IFOIBWDOSOAEDT-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-3-carbonyl)piperidin-4-ol
• IUPAC传统名: 1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)piperidin-4-ol
• 别名: 1-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-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): 2.9378672
• LogD (pH = 7.4): 3.322461
• Log P: 3.3304646
• 摩尔折射率: 128.9007 cm^3
• 极化性: 45.213615 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: 2.56
• LOG S: -5.46
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3