2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]ethan-1-one

• ChemBase编号: 731008
• 分子式: C22H22F5NO2
• 平均质量: 427.407596
• 单一同位素质量: 427.15707005
• SMILES: C(c1cc(CC2(CCN(C(=O)Cc3c(c(F)ccc3)F)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Cc1cccc(c1F)F)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H22F5NO2/c23-18-6-2-4-16(20(18)24)12-19(30)28-9-7-21(14-29,8-10-28)13-15-3-1-5-17(11-15)22(25,26)27/h1-6,11,29H,7-10,12-14H2
• InChIKey: HUGCQWODQOHOLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-difluorophenyl)-1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]ethanone
• 别名: {1-[(2,3-difluorophenyl)acetyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1496897
• LogD (pH = 7.4): 4.1496897
• Log P: 4.1496897
• 摩尔折射率: 103.0241 cm^3
• 极化性: 38.058212 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 5.29
• LOG S: -5.67
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5