4-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine-1-sulfonamide

• ChemBase编号: 471464
• 分子式: C13H23N7O3S
• 平均质量: 357.43182
• 单一同位素质量: 357.15830863
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CCN(S(=O)(=O)N)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)N1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C13H23N7O3S/c14-24(22,23)20-6-4-18(5-7-20)13(21)12-10-19(17-16-12)9-11-2-1-3-15-8-11/h10-11,15H,1-9H2,(H2,14,22,23)
• InChIKey: BJVCIPJHAJOVNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carbonyl]piperazine-1-sulfonamide
• 别名: 4-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 11.452464
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.267977
• LogD (pH = 7.4): -4.7953176
• Log P: -2.240819
• 摩尔折射率: 99.3908 cm^3
• 极化性: 34.496265 Å^3
• 极化表面积: 126.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.21
• LOG S: -2.08
• 极化表面积: 126.45 Å^2
• 可自由旋转的化学键: 3