5-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol

• ChemBase编号: 650247
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c1(C(=O)N2CCC(c3cc(O)ccc3)CC2)c(nc(nc1)c1sccc1)O
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C20H19N3O3S/c24-15-4-1-3-14(11-15)13-6-8-23(9-7-13)20(26)16-12-21-18(22-19(16)25)17-5-2-10-27-17/h1-5,10-13,24H,6-9H2,(H,21,22,25)
• InChIKey: GRNLMCUIWHBTMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• 别名: 5-{[4-(3-hydroxyphenyl)piperidin-1-yl]carbonyl}-2-(2-thienyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.428873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2643533
• LogD (pH = 7.4): 4.26038
• Log P: 4.2644043
• 摩尔折射率: 114.956 cm^3
• 极化性: 39.625843 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: 1.95
• LOG S: -3.07
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3