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

• ChemBase编号: 689889
• 分子式: C20H23F3N2O
• 平均质量: 364.4046296
• 单一同位素质量: 364.17624803
• SMILES: C(c1cc(CC2(CCN(Cc3ncccc3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccccn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N2O/c21-20(22,23)17-5-3-4-16(12-17)13-19(15-26)7-10-25(11-8-19)14-18-6-1-2-9-24-18/h1-6,9,12,26H,7-8,10-11,13-15H2
• InChIKey: RWQWOKJMKSLQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(pyridin-2-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(pyridin-2-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-(2-pyridinylmethyl)-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): 1.2600651
• LogD (pH = 7.4): 2.94938
• Log P: 3.3913243
• 摩尔折射率: 95.5317 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: -4.14
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5