4-(2-methyl-1H-imidazol-1-yl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 764430
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1CCC(n2c(ncc2)C)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cc2c([nH]1)ccs2)n1ccnc1C
• InChI: InChI=1S/C17H18N4O3S/c1-11-18-5-8-21(11)17(16(23)24)3-6-20(7-4-17)15(22)13-10-14-12(19-13)2-9-25-14/h2,5,8-10,19H,3-4,6-7H2,1H3,(H,23,24)
• InChIKey: IDPZNOMUDWRPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-{4H-thieno[3,2-b]pyrrole-5-carbonyl}piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.47628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35075825
• LogD (pH = 7.4): -0.7146807
• Log P: -0.38019907
• 摩尔折射率: 92.7213 cm^3
• 极化性: 36.067474 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.48
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3