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

• ChemBase编号: 712371
• 分子式: C22H24F3NO3S
• 平均质量: 439.4910696
• 单一同位素质量: 439.14289929
• SMILES: S(=O)(=O)(N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO)/C=C/c1ccccc1
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)/C=C/c1ccccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3NO3S/c23-22(24,25)20-8-4-7-19(15-20)16-21(17-27)10-12-26(13-11-21)30(28,29)14-9-18-5-2-1-3-6-18/h1-9,14-15,27H,10-13,16-17H2/b14-9+
• InChIKey: RSMGJCWTAGLTLH-NTEUORMPSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(E)-2-phenylethenesulfonyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {1-[(E)-2-phenylethenesulfonyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {1-{[(E)-2-phenylvinyl]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): 3.8604717
• LogD (pH = 7.4): 3.8604717
• Log P: 3.8604717
• 摩尔折射率: 111.3959 cm^3
• 极化性: 42.47211 Å^3
• 极化表面积: 57.61 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: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.93
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5