ethyl 1-{[2-hydroxy-5-(pyrimidin-5-yl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 536995
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(cc(c2cncnc2)ccc1O)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cc(ccc1O)c1cncnc1
• InChI: InChI=1S/C19H23N3O3/c1-2-25-19(24)14-5-7-22(8-6-14)12-16-9-15(3-4-18(16)23)17-10-20-13-21-11-17/h3-4,9-11,13-14,23H,2,5-8,12H2,1H3
• InChIKey: GQIVGBRFWFFELA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2-hydroxy-5-(pyrimidin-5-yl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[2-hydroxy-5-(pyrimidin-5-yl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[2-hydroxy-5-(5-pyrimidinyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 7.8772836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0445099
• LogD (pH = 7.4): 0.58838266
• Log P: 0.9484089
• 摩尔折射率: 96.2817 cm^3
• 极化性: 38.22413 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.15
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4