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

• ChemBase编号: 636127
• 分子式: C24H25F3N2O
• 平均质量: 414.4633096
• 单一同位素质量: 414.19189809
• SMILES: C(c1cc(CC2(CCN(Cc3c4c(ncc3)cccc4)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccnc2c1cccc2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H25F3N2O/c25-24(26,27)20-5-3-4-18(14-20)15-23(17-30)9-12-29(13-10-23)16-19-8-11-28-22-7-2-1-6-21(19)22/h1-8,11,14,30H,9-10,12-13,15-17H2
• InChIKey: PWQBKQLGFLYHOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3811387
• LogD (pH = 7.4): 2.8504345
• Log P: 4.6851797
• 摩尔折射率: 112.1321 cm^3
• 极化性: 43.498573 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: -4.64
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5