1-(2,5-dimethylfuran-3-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 697327
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(C(=O)N2CCC(n3cncc3)(C(=O)O)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCC(CC1)(C(=O)O)n1cncc1)C
• InChI: InChI=1S/C16H19N3O4/c1-11-9-13(12(2)23-11)14(20)18-6-3-16(4-7-18,15(21)22)19-8-5-17-10-19/h5,8-10H,3-4,6-7H2,1-2H3,(H,21,22)
• InChIKey: MZJPAOJRXZOQEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylfuran-3-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2,5-dimethyl-3-furoyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7920837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4023142
• LogD (pH = 7.4): -1.1205858
• Log P: -0.37483707
• 摩尔折射率: 83.2395 cm^3
• 极化性: 30.906988 Å^3
• 极化表面积: 88.57 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.31
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 3