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

• ChemBase编号: 478897
• 分子式: C21H24F3NO4S
• 平均质量: 443.4797696
• 单一同位素质量: 443.13781391
• SMILES: S(=O)(=O)(N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO)c1ccc(cc1)OC
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1ccc(cc1)OC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H24F3NO4S/c1-29-17-6-8-18(9-7-17)30(27,28)25-12-10-20(15-26,11-13-25)14-16-4-2-3-5-19(16)21(22,23)24/h2-9,26H,10-15H2,1H3
• InChIKey: BLHCWBCBMWWOPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4818397
• LogD (pH = 7.4): 3.4818397
• Log P: 3.4818397
• 摩尔折射率: 108.0826 cm^3
• 极化性: 41.52679 Å^3
• 极化表面积: 66.84 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: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.46
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4