4-hydroxy-1-[3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 585953
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: C(=O)(C(n1cccc1)Cc1nc[nH]c1)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: O=C(C(n1cccc1)Cc1c[nH]cn1)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C16H20N4O4/c21-14(20-7-3-16(24,4-8-20)15(22)23)13(19-5-1-2-6-19)9-12-10-17-11-18-12/h1-2,5-6,10-11,13,24H,3-4,7-9H2,(H,17,18)(H,22,23)
• InChIKey: JKNGLBYTRGFERD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[3-(1H-imidazol-4-yl)-2-(pyrrol-1-yl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6033647
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7550136
• LogD (pH = 7.4): -2.6289773
• Log P: -1.7216026
• 摩尔折射率: 84.7523 cm^3
• 极化性: 32.721313 Å^3
• 极化表面积: 111.45 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: 5
• 质子供体: 3
• Log P: -1.28
• LOG S: -1.84
• 极化表面积: 111.45 Å^2
• 可自由旋转的化学键: 5