methyl 2-{[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]sulfonyl}benzoate

• ChemBase编号: 555057
• 分子式: C22H24F3NO5S
• 平均质量: 471.4898696
• 单一同位素质量: 471.13272853
• SMILES: S(=O)(=O)(c1c(C(=O)OC)cccc1)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCC(CC1)(CO)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3NO5S/c1-31-20(28)18-7-2-3-8-19(18)32(29,30)26-11-9-21(15-27,10-12-26)14-16-5-4-6-17(13-16)22(23,24)25/h2-8,13,27H,9-12,14-15H2,1H3
• InChIKey: USXRJDUVTMWUIV-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.642988
• LogD (pH = 7.4): 3.642988
• Log P: 3.642988
• 摩尔折射率: 113.6447 cm^3
• 极化性: 43.487885 Å^3
• 极化表面积: 83.91 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: 6
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.25
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 5