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

• ChemBase编号: 701015
• 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)N2CC(CC2)CO)CC1
• Canonical SMILES: OCC1CCN(C1)C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H30N4O2/c29-16-17-9-12-28(15-17)24(30)19-10-13-27(14-11-19)23-20-7-4-8-21(20)25-22(26-23)18-5-2-1-3-6-18/h1-3,5-6,17,19,29H,4,7-16H2
• InChIKey: YVPCETRNDJQUJJ-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)pyrrolidin-3-yl]methanol
• IUPAC传统名: [1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: (1-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]carbonyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.428414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8414438
• LogD (pH = 7.4): 3.2297654
• Log P: 3.2378879
• 摩尔折射率: 129.1729 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.04
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4