N-[2-(N-methylmethanesulfonamido)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 835047
• 分子式: C13H24N6O3S
• 平均质量: 344.43306
• 单一同位素质量: 344.16305966
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H24N6O3S/c1-18(23(2,21)22)7-6-15-13(20)12-10-19(17-16-12)9-11-4-3-5-14-8-11/h10-11,14H,3-9H2,1-2H3,(H,15,20)
• InChIKey: IMSOQHLJNSHKBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(N-methylmethanesulfonamido)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(N-methylmethanesulfonamido)ethyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.732371
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.86411
• LogD (pH = 7.4): -4.3923655
• Log P: -1.7834904
• 摩尔折射率: 97.6884 cm^3
• 极化性: 33.675655 Å^3
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.1
• LOG S: -2.08
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 6