5-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 423432
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: O=C(c1[nH]cnc1C(=O)O)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C15H17N3O4S/c19-13(10-2-1-7-23-10)9-3-5-18(6-4-9)14(20)11-12(15(21)22)17-8-16-11/h1-2,7-9,13,19H,3-6H2,(H,16,17)(H,21,22)
• InChIKey: RGEFVKRHOKEZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-({4-[hydroxy(2-thienyl)methyl]piperidin-1-yl}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.32769
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1224182
• LogD (pH = 7.4): -2.5224395
• Log P: 0.18916845
• 摩尔折射率: 84.3613 cm^3
• 极化性: 31.663801 Å^3
• 极化表面积: 106.52 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: 5
• 质子供体: 3
• Log P: 0.25
• LOG S: -3.17
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 4