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

• ChemBase编号: 357603
• 分子式: C24H25F3N2O
• 平均质量: 414.4633096
• 单一同位素质量: 414.19189809
• SMILES: C(c1c(CC2(CCN(Cc3c4c(ncc3)cccc4)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccnc2c1cccc2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H25F3N2O/c25-24(26,27)21-7-3-1-5-18(21)15-23(17-30)10-13-29(14-11-23)16-19-9-12-28-22-8-4-2-6-20(19)22/h1-9,12,30H,10-11,13-17H2
• InChIKey: MYZLQWMUWHBFRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3995719
• LogD (pH = 7.4): 2.8972242
• Log P: 4.6851797
• 摩尔折射率: 112.1321 cm^3
• 极化性: 43.499397 Å^3
• 极化表面积: 36.36 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: 4.41
• LOG S: -4.14
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5