[1-(4-chloro-2,5-dimethylbenzenesulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

• ChemBase编号: 414508
• 分子式: C22H25ClF3NO3S
• 平均质量: 475.9520096
• 单一同位素质量: 475.11957701
• SMILES: S(=O)(=O)(c1cc(c(cc1C)Cl)C)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1cc(C)c(cc1C)Cl)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H25ClF3NO3S/c1-15-11-20(16(2)10-19(15)23)31(29,30)27-8-6-21(14-28,7-9-27)13-17-4-3-5-18(12-17)22(24,25)26/h3-5,10-12,28H,6-9,13-14H2,1-2H3
• InChIKey: OVVOJYFFZMGCML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-chloro-2,5-dimethylbenzenesulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• IUPAC传统名: [1-(4-chloro-2,5-dimethylbenzenesulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-[(4-chloro-2,5-dimethylphenyl)sulfonyl]-4-[3-(trifluoromethyl)benzyl]-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): 5.2703986
• LogD (pH = 7.4): 5.2703986
• Log P: 5.2703986
• 摩尔折射率: 116.5066 cm^3
• 极化性: 44.42246 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.59
• LOG S: -6.1
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4