[1-(5-ethyl-2-methylpyrimidin-4-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 742113
• 分子式: C21H26F3N3O
• 平均质量: 393.4458496
• 单一同位素质量: 393.20279713
• SMILES: c1(nc(ncc1CC)C)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1nc(C)ncc1CC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O/c1-3-17-13-25-15(2)26-19(17)27-9-7-20(14-28,8-10-27)12-16-5-4-6-18(11-16)21(22,23)24/h4-6,11,13,28H,3,7-10,12,14H2,1-2H3
• InChIKey: KHIVFQHHIGDOPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-ethyl-2-methylpyrimidin-4-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(5-ethyl-2-methylpyrimidin-4-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(5-ethyl-2-methylpyrimidin-4-yl)-4-[3-(trifluoromethyl)benzyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.094916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.298863
• LogD (pH = 7.4): 4.9430037
• Log P: 4.963047
• 摩尔折射率: 105.3411 cm^3
• 极化性: 38.35644 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.38
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6