4-(2-methyl-1H-imidazol-1-yl)-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperidine-4-carboxylic acid

• ChemBase编号: 371138
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(C(=O)N2CCC(n3c(ncc3)C)(C(=O)O)CC2)cc(oc1C)C(C)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cc(oc1C)C(C)C)n1ccnc1C
• InChI: InChI=1S/C19H25N3O4/c1-12(2)16-11-15(13(3)26-16)17(23)21-8-5-19(6-9-21,18(24)25)22-10-7-20-14(22)4/h7,10-12H,5-6,8-9H2,1-4H3,(H,24,25)
• InChIKey: WSNAXHQJDVYYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-isopropyl-2-methylfuran-3-carbonyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(5-isopropyl-2-methyl-3-furoyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8857503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1430512
• LogD (pH = 7.4): -0.20327365
• Log P: 0.12428289
• 摩尔折射率: 96.6758 cm^3
• 极化性: 36.316856 Å^3
• 极化表面积: 88.57 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: 1
• Log P: 1.89
• LOG S: -3.44
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 4