[1-(quinolin-6-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 552178
• 分子式: C24H25F3N2O
• 平均质量: 414.4633096
• 单一同位素质量: 414.19189809
• SMILES: C(c1cc(CC2(CCN(Cc3cc4c(nccc4)cc3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc2c(c1)cccn2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H25F3N2O/c25-24(26,27)21-5-1-3-18(14-21)15-23(17-30)8-11-29(12-9-23)16-19-6-7-22-20(13-19)4-2-10-28-22/h1-7,10,13-14,30H,8-9,11-12,15-17H2
• InChIKey: DZEAHQXJVNIETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(quinolin-6-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(quinolin-6-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(6-quinolinylmethyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4741186
• LogD (pH = 7.4): 3.0821846
• Log P: 4.6851797
• 摩尔折射率: 112.1321 cm^3
• 极化性: 43.49784 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: -4.98
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5