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

• ChemBase编号: 325962
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2C(CO)CCCC2)CC1
• Canonical SMILES: OCC1CCCCN1C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H32N4O2/c30-17-20-9-4-5-14-29(20)25(31)19-12-15-28(16-13-19)24-21-10-6-11-22(21)26-23(27-24)18-7-2-1-3-8-18/h1-3,7-8,19-20,30H,4-6,9-17H2
• InChIKey: ONVVAPXBHKOQFQ-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-2-yl]methanol
• IUPAC传统名: [1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)piperidin-2-yl]methanol
• 别名: (1-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinyl]carbonyl}-2-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.094534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6112587
• LogD (pH = 7.4): 3.9991357
• Log P: 4.007252
• 摩尔折射率: 133.4349 cm^3
• 极化性: 47.055813 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: 3.29
• LOG S: -5.81
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4