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

• ChemBase编号: 731501
• 分子式: C19H20ClF3N2O
• 平均质量: 384.8231096
• 单一同位素质量: 384.12162561
• SMILES: C(c1c(CC2(CCN(c3ncc(cc3)Cl)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)c1ccc(cn1)Cl)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H20ClF3N2O/c20-15-5-6-17(24-12-15)25-9-7-18(13-26,8-10-25)11-14-3-1-2-4-16(14)19(21,22)23/h1-6,12,26H,7-11,13H2
• InChIKey: CMMPQKGRKZNJBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.640934
• LogD (pH = 7.4): 4.674555
• Log P: 4.6750016
• 摩尔折射率: 97.0581 cm^3
• 极化性: 35.81436 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.77
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5