2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 700268
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1cncc1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H20N4O3S2/c20-14(9-17-24(21,22)15-4-2-8-23-15)19-6-1-3-13(11-19)10-18-7-5-16-12-18/h2,4-5,7-8,12-13,17H,1,3,6,9-11H2
• InChIKey: OBNPRJBLNOIRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-{2-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-2-oxoethyl}-2-thiophenesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.775644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24776587
• LogD (pH = 7.4): 0.20065893
• Log P: 0.20634833
• 摩尔折射率: 91.1702 cm^3
• 极化性: 36.00903 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: 0.52
• LOG S: -2.33
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5