2-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}thiophene-3-sulfonamide

• ChemBase编号: 694023
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C15H20N4O3S2/c1-11-17-5-7-18(11)9-12-3-2-6-19(10-12)15(20)14-13(4-8-23-14)24(16,21)22/h4-5,7-8,12H,2-3,6,9-10H2,1H3,(H2,16,21,22)
• InChIKey: MADGZIDUGWHLIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}thiophene-3-sulfonamide
• IUPAC传统名: 2-{3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl}thiophene-3-sulfonamide
• 别名: 2-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}carbonyl)-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.000824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68228054
• LogD (pH = 7.4): 0.07656733
• Log P: 0.21411781
• 摩尔折射率: 92.51 cm^3
• 极化性: 35.738705 Å^3
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.55
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 4