N-{[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase编号: 845867
• 分子式: C17H22N4O3S2
• 平均质量: 394.51158
• 单一同位素质量: 394.11333258
• SMILES: c1(C(=O)N2CC(CNS(=O)(=O)Cc3ccccc3)CCC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O3S2/c1-13-16(25-20-19-13)17(22)21-9-5-8-15(11-21)10-18-26(23,24)12-14-6-3-2-4-7-14/h2-4,6-7,15,18H,5,8-12H2,1H3
• InChIKey: QXMBPDLYGDIJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• 别名: N-({1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.609788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0276653
• LogD (pH = 7.4): 1.0274312
• Log P: 1.0276685
• 摩尔折射率: 101.4856 cm^3
• 极化性: 39.022087 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.78
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5