2-({4-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol

• ChemBase编号: 686660
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: n1c(N2CCN(C(=O)c3ccc(SCCO)cc3)CC2)nccc1OC
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCN(CC1)c1nccc(n1)OC
• InChI: InChI=1S/C18H22N4O3S/c1-25-16-6-7-19-18(20-16)22-10-8-21(9-11-22)17(24)14-2-4-15(5-3-14)26-13-12-23/h2-7,23H,8-13H2,1H3
• InChIKey: ZSTPMTLDEBEOQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl}sulfanyl)ethan-1-ol
• IUPAC传统名: 2-({4-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]phenyl}sulfanyl)ethanol
• 别名: 2-[(4-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]carbonyl}phenyl)thio]ethanol

理论计算性质

JChem

• Acid pKa: 15.482789
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8325937
• LogD (pH = 7.4): 1.8793374
• Log P: 1.8799697
• 摩尔折射率: 104.1198 cm^3
• 极化性: 38.640144 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.59
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6