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

• ChemBase编号: 431354
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N2CC(C2)O)CCC1
• Canonical SMILES: OC1CN(C1)C(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-17-13-26(14-17)22(28)16-8-5-11-25(12-16)21-18-9-4-10-19(18)23-20(24-21)15-6-2-1-3-7-15/h1-3,6-7,16-17,27H,4-5,8-14H2
• InChIKey: QZMLXUVXADPTJK-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)azetidin-3-ol
• IUPAC传统名: 1-(1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carbonyl)azetidin-3-ol
• 别名: 1-{[1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]carbonyl}azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.755818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7919054
• LogD (pH = 7.4): 3.1763518
• Log P: 3.1843536
• 摩尔折射率: 119.1699 cm^3
• 极化性: 41.5304 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: 1.79
• LOG S: -3.49
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3