N-benzyl-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-sulfonamide

• ChemBase编号: 775441
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: S(=O)(=O)(N1C(CCn2c(ncc2)C)CCCC1)NCc1ccccc1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C18H26N4O2S/c1-16-19-11-14-21(16)13-10-18-9-5-6-12-22(18)25(23,24)20-15-17-7-3-2-4-8-17/h2-4,7-8,11,14,18,20H,5-6,9-10,12-13,15H2,1H3
• InChIKey: OGTITPKJECFOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-sulfonamide
• IUPAC传统名: N-benzyl-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-sulfonamide
• 别名: N-benzyl-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.750285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39141038
• LogD (pH = 7.4): 1.1591674
• Log P: 1.404282
• 摩尔折射率: 99.2031 cm^3
• 极化性: 39.339474 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.94
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5