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

• ChemBase编号: 863939
• 分子式: C21H21F6NO3S
• 平均质量: 481.4517592
• 单一同位素质量: 481.11463386
• SMILES: S(=O)(=O)(N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H21F6NO3S/c22-20(23,24)16-4-6-18(7-5-16)32(30,31)28-10-8-19(14-29,9-11-28)13-15-2-1-3-17(12-15)21(25,26)27/h1-7,12,29H,8-11,13-14H2
• InChIKey: OJOTVOCFDUQZQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5173597
• LogD (pH = 7.4): 4.5173597
• Log P: 4.5173597
• 摩尔折射率: 107.5931 cm^3
• 极化性: 40.315456 Å^3
• 极化表面积: 57.61 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: 4
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.46
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4