2-methyl-6-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase编号: 569661
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: C(c1c(CN2CC(c3nc(nc(c3)O)C)CCC2)cccc1)(F)(F)F
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c1-12-22-16(9-17(25)23-12)14-6-4-8-24(11-14)10-13-5-2-3-7-15(13)18(19,20)21/h2-3,5,7,9,14H,4,6,8,10-11H2,1H3,(H,22,23,25)
• InChIKey: WFYOWYNRNFFXQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[2-(trifluoromethyl)benzyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.6725025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0222938
• LogD (pH = 7.4): 3.7524006
• Log P: 4.2766647
• 摩尔折射率: 90.3912 cm^3
• 极化性: 33.30631 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.26
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4