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

• ChemBase编号: 789979
• 分子式: C21H24F3NO4S
• 平均质量: 443.4797696
• 单一同位素质量: 443.13781391
• SMILES: S(=O)(=O)(N1CCC(Cc2ccc(cc2)OC)(CC1)CO)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1cccc(c1)C(F)(F)F)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H24F3NO4S/c1-29-18-7-5-16(6-8-18)14-20(15-26)9-11-25(12-10-20)30(27,28)19-4-2-3-17(13-19)21(22,23)24/h2-8,13,26H,9-12,14-15H2,1H3
• InChIKey: CSDISOZPHUKWIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.4818397
• 摩尔折射率: 108.0826 cm^3
• 极化性: 41.52568 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
• Acid pKa: 15.094826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4818397
• LogD (pH = 7.4): 3.4818397

Provided by Chembridge

• Log P: 3.8
• LOG S: -4.78
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1