1-phenyl-N-[(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methyl]methanesulfonamide

• ChemBase编号: 585667
• 分子式: C21H25F3N2O2S
• 平均质量: 426.4956096
• 单一同位素质量: 426.15888371
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(C(F)(F)F)ccc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCC1CCCN(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O2S/c22-21(23,24)20-10-4-8-18(12-20)14-26-11-5-9-19(15-26)13-25-29(27,28)16-17-6-2-1-3-7-17/h1-4,6-8,10,12,19,25H,5,9,11,13-16H2
• InChIKey: JYKJHMLEXXQTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-[(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methyl]methanesulfonamide
• IUPAC传统名: 1-phenyl-N-[(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methyl]methanesulfonamide
• 别名: 1-phenyl-N-({1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.614228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8889776
• LogD (pH = 7.4): 3.4379528
• Log P: 3.6963742
• 摩尔折射率: 108.4566 cm^3
• 极化性: 41.753464 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -5.11
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6