N-[2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]methanesulfonamide

• ChemBase编号: 744733
• 分子式: C14H26N6O3S
• 平均质量: 358.45964
• 单一同位素质量: 358.17870972
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)CNS(=O)(=O)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)CNS(=O)(=O)C)C
• InChI: InChI=1S/C14H26N6O3S/c1-18(2)10-12-16-17-14(19(12)3)11-6-5-7-20(9-11)13(21)8-15-24(4,22)23/h11,15H,5-10H2,1-4H3
• InChIKey: AJKIAIHNFKASFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]methanesulfonamide
• IUPAC传统名: N-[2-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]methanesulfonamide
• 别名: N-[2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.970444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5228486
• LogD (pH = 7.4): -2.5374024
• Log P: -2.4851887
• 摩尔折射率: 92.6841 cm^3
• 极化性: 35.69762 Å^3
• 极化表面积: 100.43 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: -1.35
• LOG S: -1.97
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5