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

• ChemBase编号: 444445
• 分子式: C20H22F3NO2S
• 平均质量: 397.4543896
• 单一同位素质量: 397.13233461
• SMILES: C(c1c(CC2(CCN(C(=O)Cc3cscc3)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Cc1ccsc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H22F3NO2S/c21-20(22,23)17-4-2-1-3-16(17)12-19(14-25)6-8-24(9-7-19)18(26)11-15-5-10-27-13-15/h1-5,10,13,25H,6-9,11-12,14H2
• InChIKey: XJKLBFVUWSOVJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094894
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.644728
• LogD (pH = 7.4): 3.644728
• Log P: 3.644728
• 摩尔折射率: 99.6971 cm^3
• 极化性: 37.251865 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: 4.72
• LOG S: -4.62
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5