4-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide

• ChemBase编号: 468367
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: S(=O)(=O)(N)CCCC(=O)N1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H26N4O3S/c1-18-11-9-17-14(18)8-7-13-5-2-3-10-19(13)15(20)6-4-12-23(16,21)22/h9,11,13H,2-8,10,12H2,1H3,(H2,16,21,22)
• InChIKey: WSXMIWNNNXCSBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• 别名: 4-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.700949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1337935
• LogD (pH = 7.4): -0.4388922
• Log P: -0.40034077
• 摩尔折射率: 88.403 cm^3
• 极化性: 35.009197 Å^3
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.72
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 7