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

• ChemBase编号: 476206
• 分子式: C20H21ClF3NO3S
• 平均质量: 447.8988496
• 单一同位素质量: 447.08827688
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)N1CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1ccccc1C(F)(F)F)Cc1ccccc1Cl
• InChI: InChI=1S/C20H21ClF3NO3S/c21-17-7-3-1-5-15(17)13-19(14-26)9-11-25(12-10-19)29(27,28)18-8-4-2-6-16(18)20(22,23)24/h1-8,26H,9-14H2
• InChIKey: BYUOFIKNGBILLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2435555
• LogD (pH = 7.4): 4.2435555
• Log P: 4.2435555
• 摩尔折射率: 106.4242 cm^3
• 极化性: 40.91902 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.76
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4