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

• ChemBase编号: 597200
• 分子式: C19H27F3N2O
• 平均质量: 356.4256896
• 单一同位素质量: 356.20754815
• SMILES: C(c1c(CN2CC(N3CCC(CC3)CO)CCC2)cccc1)(F)(F)F
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H27F3N2O/c20-19(21,22)18-6-2-1-4-16(18)12-23-9-3-5-17(13-23)24-10-7-15(14-25)8-11-24/h1-2,4,6,15,17,25H,3,5,7-14H2
• InChIKey: HTGGSVAAIFUEBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41726577
• LogD (pH = 7.4): 0.974106
• Log P: 3.0553606
• 摩尔折射率: 94.347 cm^3
• 极化性: 35.608948 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -2.84
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4