2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 642513
• 分子式: C16H22N4O3S2
• 平均质量: 382.50088
• 单一同位素质量: 382.11333258
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H22N4O3S2/c1-2-19-10-7-17-16(19)13-5-8-20(9-6-13)14(21)12-18-25(22,23)15-4-3-11-24-15/h3-4,7,10-11,13,18H,2,5-6,8-9,12H2,1H3
• InChIKey: XQIUWVMPVKZVCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}thiophene-2-sulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.772653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.039851926
• LogD (pH = 7.4): 0.675771
• Log P: 0.7225643
• 摩尔折射率: 95.9155 cm^3
• 极化性: 37.759422 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 0.9
• LOG S: -2.76
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5