4-hydroxy-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxylic acid

• ChemBase编号: 782171
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C19H21N3O3/c23-18(24)19(25)9-11-22(12-10-19)17-14-7-4-8-15(14)20-16(21-17)13-5-2-1-3-6-13/h1-3,5-6,25H,4,7-12H2,(H,23,24)
• InChIKey: KDEYLWQKIXCNJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6012244
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8558816
• LogD (pH = 7.4): -0.32249692
• Log P: 0.98408043
• 摩尔折射率: 105.1816 cm^3
• 极化性: 36.044567 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -2.71
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3