3-(methanesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 707687
• 分子式: C15H19F3N2O3S
• 平均质量: 364.3831696
• 单一同位素质量: 364.10684814
• SMILES: C(=O)(N1CC(CS(=O)(=O)C)CCC1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCCC(C1)CS(=O)(=O)C)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O3S/c1-24(22,23)10-11-4-3-7-20(9-11)14(21)19-13-6-2-5-12(8-13)15(16,17)18/h2,5-6,8,11H,3-4,7,9-10H2,1H3,(H,19,21)
• InChIKey: MBUDJXXVYXADSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(methanesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 3-[(methylsulfonyl)methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.169282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3926228
• LogD (pH = 7.4): 1.3926221
• Log P: 1.3926228
• 摩尔折射率: 85.997 cm^3
• 极化性: 32.079697 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.29
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4