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

• ChemBase编号: 458895
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: n1c(N2CCC(Cc3cc(C(F)(F)F)ccc3)(CC2)CO)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)(CO)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O2/c1-27-16-5-8-23-17(24-16)25-9-6-18(13-26,7-10-25)12-14-3-2-4-15(11-14)19(20,21)22/h2-5,8,11,26H,6-7,9-10,12-13H2,1H3
• InChIKey: XYVQVIMIDIWJQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8361375
• LogD (pH = 7.4): 3.8855631
• Log P: 3.8862338
• 摩尔折射率: 97.4837 cm^3
• 极化性: 35.59256 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.76
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6