4-hydroxy-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidine-4-carboxylic acid

• ChemBase编号: 512008
• 分子式: C15H17N3O5
• 平均质量: 319.31258
• 单一同位素质量: 319.11682066
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)O)oc(cc1)Cn1cncc1
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C15H17N3O5/c19-13(18-6-3-15(22,4-7-18)14(20)21)12-2-1-11(23-12)9-17-8-5-16-10-17/h1-2,5,8,10,22H,3-4,6-7,9H2,(H,20,21)
• InChIKey: HVCKQLIPMRHRMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5785856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7333584
• LogD (pH = 7.4): -2.4582136
• Log P: -1.7094944
• 摩尔折射率: 79.511 cm^3
• 极化性: 29.8356 Å^3
• 极化表面积: 108.8 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: 6
• 质子供体: 2
• Log P: -1.56
• LOG S: -1.51
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 4