N-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide

• ChemBase编号: 504818
• 分子式: C13H24N4O2S
• 平均质量: 300.42026
• 单一同位素质量: 300.16199703
• SMILES: S(=O)(=O)(NCCC1CN(Cc2nc([nH]c2)C)CCC1)C
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCCC(C1)CCNS(=O)(=O)C
• InChI: InChI=1S/C13H24N4O2S/c1-11-14-8-13(16-11)10-17-7-3-4-12(9-17)5-6-15-20(2,18)19/h8,12,15H,3-7,9-10H2,1-2H3,(H,14,16)
• InChIKey: QPIDPLUEPXTJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide
• IUPAC传统名: N-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide
• 别名: N-(2-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.839349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4324422
• LogD (pH = 7.4): -0.93272984
• Log P: -0.5690582
• 摩尔折射率: 79.3196 cm^3
• 极化性: 31.609947 Å^3
• 极化表面积: 78.09 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: 4
• 质子供体: 2
• Log P: -0.88
• LOG S: -0.94
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5