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

• ChemBase编号: 393381
• 分子式: C18H20F3NO3S2
• 平均质量: 419.4815096
• 单一同位素质量: 419.08367017
• SMILES: S(=O)(=O)(c1ccsc1)N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1ccsc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H20F3NO3S2/c19-18(20,21)16-4-2-1-3-14(16)11-17(13-23)6-8-22(9-7-17)27(24,25)15-5-10-26-12-15/h1-5,10,12,23H,6-9,11,13H2
• InChIKey: ISXFHBJWNRJQPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4199529
• LogD (pH = 7.4): 3.4199529
• Log P: 3.4199529
• 摩尔折射率: 98.7252 cm^3
• 极化性: 37.772808 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: 3.6
• LOG S: -4.52
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4