N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-4-methylbenzene-1-sulfonamide

• ChemBase编号: 750099
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: S(=O)(=O)(NCC1CN(Cc2nc[nH]c2)CCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H24N4O2S/c1-14-4-6-17(7-5-14)24(22,23)20-9-15-3-2-8-21(11-15)12-16-10-18-13-19-16/h4-7,10,13,15,20H,2-3,8-9,11-12H2,1H3,(H,18,19)
• InChIKey: INGSUYURCNFCEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-4-methylbenzene-1-sulfonamide
• IUPAC传统名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-4-methylbenzenesulfonamide
• 别名: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methyl}-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.401823
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27826473
• LogD (pH = 7.4): 1.4151556
• Log P: 1.5328126
• 摩尔折射率: 95.3693 cm^3
• 极化性: 37.46355 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: 1.31
• LOG S: -1.85
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5