1-(4-{[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]sulfonyl}phenyl)ethan-1-one

• ChemBase编号: 625977
• 分子式: C22H24F3NO4S
• 平均质量: 455.4904696
• 单一同位素质量: 455.13781391
• SMILES: S(=O)(=O)(N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO)c1ccc(C(=O)C)cc1
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3NO4S/c1-16(28)18-5-7-20(8-6-18)31(29,30)26-11-9-21(15-27,10-12-26)14-17-3-2-4-19(13-17)22(23,24)25/h2-8,13,27H,9-12,14-15H2,1H3
• InChIKey: XMHRWZHYLWGJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]sulfonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-{4-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-ylsulfonyl]phenyl}ethanone
• 别名: 1-[4-({4-(hydroxymethyl)-4-[3-(trifluoromethyl)benzyl]-1-piperidinyl}sulfonyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.993621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1971586
• LogD (pH = 7.4): 3.1971586
• Log P: 3.1971586
• 摩尔折射率: 112.0222 cm^3
• 极化性: 42.739487 Å^3
• 极化表面积: 74.68 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.17
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5