N-{[1-(dimethylsulfamoyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide

• ChemBase编号: 817446
• 分子式: C16H22F3N3O3S
• 平均质量: 393.4243896
• 单一同位素质量: 393.13339724
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2cc(C(F)(F)F)ccc2)CCC1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H22F3N3O3S/c1-21(2)26(24,25)22-8-4-5-12(11-22)10-20-15(23)13-6-3-7-14(9-13)16(17,18)19/h3,6-7,9,12H,4-5,8,10-11H2,1-2H3,(H,20,23)
• InChIKey: YXYNRFGZVXEFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylsulfamoyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[1-(dimethylsulfamoyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• 别名: N-({1-[(dimethylamino)sulfonyl]-3-piperidinyl}methyl)-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.586354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1676035
• LogD (pH = 7.4): 1.167605
• Log P: 1.1676052
• 摩尔折射率: 92.6174 cm^3
• 极化性: 35.227238 Å^3
• 极化表面积: 69.72 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -5.72
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3