N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)benzamide

• ChemBase编号: 759485
• 分子式: C15H19F3N2O3S
• 平均质量: 364.3831696
• 单一同位素质量: 364.10684814
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H19F3N2O3S/c1-24(22,23)20-7-3-4-11(10-20)9-19-14(21)12-5-2-6-13(8-12)15(16,17)18/h2,5-6,8,11H,3-4,7,9-10H2,1H3,(H,19,21)
• InChIKey: KPDBNCQYZDFOLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)benzamide
• 别名: N-{[1-(methylsulfonyl)-3-piperidinyl]methyl}-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.586354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1763071
• LogD (pH = 7.4): 1.1763074
• Log P: 1.1763074
• 摩尔折射率: 84.0493 cm^3
• 极化性: 31.893847 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -4.77
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3