6-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 564957
• 分子式: C15H18ClN3OS
• 平均质量: 323.84092
• 单一同位素质量: 323.08591089
• SMILES: n1c(cc(nc1C)C1CCN(Cc2sc(cc2)Cl)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1ccc(s1)Cl
• InChI: InChI=1S/C15H18ClN3OS/c1-10-17-13(8-15(20)18-10)11-4-6-19(7-5-11)9-12-2-3-14(16)21-12/h2-3,8,11H,4-7,9H2,1H3,(H,17,18,20)
• InChIKey: RUJXPAODSFIYKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(5-chloro-2-thienyl)methyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5607758
• LogD (pH = 7.4): 3.2658515
• Log P: 3.7291656
• 摩尔折射率: 85.4261 cm^3
• 极化性: 32.877785 Å^3
• 极化表面积: 49.25 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: 1.1
• LOG S: -1.49
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3