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

• ChemBase编号: 440085
• 分子式: C20H23F3N2O
• 平均质量: 364.4046296
• 单一同位素质量: 364.17624803
• SMILES: C(c1c(CC2(CCN(Cc3cnccc3)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1cccnc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H23F3N2O/c21-20(22,23)18-6-2-1-5-17(18)12-19(15-26)7-10-25(11-8-19)14-16-4-3-9-24-13-16/h1-6,9,13,26H,7-8,10-12,14-15H2
• InChIKey: IXXGQPSAKGEBJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5385706
• LogD (pH = 7.4): 2.3062484
• Log P: 3.3098524
• 摩尔折射率: 96.0539 cm^3
• 极化性: 36.060966 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: 3.02
• LOG S: -3.64
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5