1-(4-fluoro-3-methoxybenzoyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 456668
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)c2cc(c(cc2)F)OC)CC1
• Canonical SMILES: COc1cc(ccc1F)C(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C17H18FN3O4/c1-25-14-10-12(2-3-13(14)18)15(22)20-7-4-17(5-8-20,16(23)24)21-9-6-19-11-21/h2-3,6,9-11H,4-5,7-8H2,1H3,(H,23,24)
• InChIKey: PBFZHDKTUBEUCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-3-methoxybenzoyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-fluoro-3-methoxybenzoyl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(4-fluoro-3-methoxybenzoyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.076132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03573426
• LogD (pH = 7.4): -0.6781149
• Log P: 0.05432636
• 摩尔折射率: 87.1063 cm^3
• 极化性: 32.73251 Å^3
• 极化表面积: 84.66 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: 0.95
• LOG S: -2.54
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4