5-methoxy-2-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyridin-4-ol

• ChemBase编号: 760807
• 分子式: C21H25F3N2O2
• 平均质量: 394.4306096
• 单一同位素质量: 394.18681271
• SMILES: C(c1c(CCC2CN(Cc3ncc(c(c3)O)OC)CCC2)cccc1)(F)(F)F
• Canonical SMILES: COc1cnc(cc1O)CN1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O2/c1-28-20-12-25-17(11-19(20)27)14-26-10-4-5-15(13-26)8-9-16-6-2-3-7-18(16)21(22,23)24/h2-3,6-7,11-12,15H,4-5,8-10,13-14H2,1H3,(H,25,27)
• InChIKey: NOZYJIJQTUTRGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyridin-4-ol
• IUPAC传统名: 5-methoxy-2-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyridin-4-ol
• 别名: 5-methoxy-2-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)methyl]-4-pyridinol

理论计算性质

JChem

• Acid pKa: 10.505079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7426536
• LogD (pH = 7.4): 4.173077
• Log P: 4.4333344
• 摩尔折射率: 102.25 cm^3
• 极化性: 38.59723 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.13
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7