N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[4-(methylamino)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 507770
• 分子式: C17H24N6O3S
• 平均质量: 392.47586
• 单一同位素质量: 392.16305966
• SMILES: S(=O)(=O)(NCc1nc([nH]n1)C)c1cc(C(=O)N2CCC(CC2)NC)ccc1
• Canonical SMILES: CNC1CCN(CC1)C(=O)c1cccc(c1)S(=O)(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H24N6O3S/c1-12-20-16(22-21-12)11-19-27(25,26)15-5-3-4-13(10-15)17(24)23-8-6-14(18-2)7-9-23/h3-5,10,14,18-19H,6-9,11H2,1-2H3,(H,20,21,22)
• InChIKey: DYUSEEZABXYQKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[4-(methylamino)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3-[4-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
• 别名: 3-{[4-(methylamino)piperidin-1-yl]carbonyl}-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.961986
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.527298
• LogD (pH = 7.4): -2.8913467
• Log P: -1.7257047
• 摩尔折射率: 103.5663 cm^3
• 极化性: 39.472965 Å^3
• 极化表面积: 120.08 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: 3
• Log P: -1.12
• LOG S: -2.42
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 5