4-(2-methyl-1H-imidazol-1-yl)-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 384980
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(C(=O)N2CCC(n3c(ncc3)C)(C(=O)O)CC2)c(occ1)C
• Canonical SMILES: Cc1occc1C(=O)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C16H19N3O4/c1-11-13(3-10-23-11)14(20)18-7-4-16(5-8-18,15(21)22)19-9-6-17-12(19)2/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,21,22)
• InChIKey: YPFGQGHOCZJJSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-methylfuran-3-carbonyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2-methyl-3-furoyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.933507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9427815
• LogD (pH = 7.4): -1.2898581
• Log P: -0.96205866
• 摩尔折射率: 82.5305 cm^3
• 极化性: 30.90591 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: 0.55
• LOG S: -1.98
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 3