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

• ChemBase编号: 695449
• 分子式: C23H23F3N2O
• 平均质量: 400.4367296
• 单一同位素质量: 400.17624803
• SMILES: n1c(N2CCC(Cc3cc(C(F)(F)F)ccc3)(CC2)CO)ccc2c1cccc2
• Canonical SMILES: OCC1(CCN(CC1)c1ccc2c(n1)cccc2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H23F3N2O/c24-23(25,26)19-6-3-4-17(14-19)15-22(16-29)10-12-28(13-11-22)21-9-8-18-5-1-2-7-20(18)27-21/h1-9,14,29H,10-13,15-16H2
• InChIKey: IJRYYHKOHAPRGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.994624
• LogD (pH = 7.4): 5.4361353
• Log P: 5.4462843
• 摩尔折射率: 108.3315 cm^3
• 极化性: 41.280243 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: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.23
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5