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

• ChemBase编号: 607599
• 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(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H26N4O3S/c1-13-17-8-11-18(13)10-7-14-5-2-3-9-19(14)15(20)6-4-12-23(16,21)22/h8,11,14H,2-7,9-10,12H2,1H3,(H2,16,21,22)
• InChIKey: UARSQVNLGRYCQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.700966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7517796
• LogD (pH = 7.4): -0.9838725
• Log P: -0.73890895
• 摩尔折射率: 88.4041 cm^3
• 极化性: 35.01265 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