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

• ChemBase编号: 598862
• 分子式: C21H21F6NO4S
• 平均质量: 497.4511592
• 单一同位素质量: 497.10954848
• SMILES: S(=O)(=O)(c1c(OC(F)(F)F)cccc1)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1ccccc1OC(F)(F)F)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H21F6NO4S/c22-20(23,24)16-5-3-4-15(12-16)13-19(14-29)8-10-28(11-9-19)33(30,31)18-7-2-1-6-17(18)32-21(25,26)27/h1-7,12,29H,8-11,13-14H2
• InChIKey: MVDWYMWTGWJWRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.0706224
• LogD (pH = 7.4): 5.0706224
• Log P: 5.0706224
• 摩尔折射率: 104.6897 cm^3
• 极化性: 41.10272 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.68
• LOG S: -5.98
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5