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

• ChemBase编号: 833206
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N2CC(C2)O)CC1
• Canonical SMILES: OC1CN(C1)C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-17-13-26(14-17)22(28)16-9-11-25(12-10-16)21-18-7-4-8-19(18)23-20(24-21)15-5-2-1-3-6-15/h1-3,5-6,16-17,27H,4,7-14H2
• InChIKey: IVQRGTZWEIXUCO-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)azetidin-3-ol
• IUPAC传统名: 1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carbonyl)azetidin-3-ol
• 别名: 1-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]carbonyl}azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.75582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6420946
• LogD (pH = 7.4): 3.0302932
• Log P: 3.038414
• 摩尔折射率: 119.3239 cm^3
• 极化性: 41.53041 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: 1.76
• LOG S: -3.46
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3