1-[(3-fluoro-2,4-dimethylphenyl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 547309
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2c(c(c(cc2)C)F)C)CC1
• Canonical SMILES: Fc1c(C)ccc(c1C)CN1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C19H24FN3O2/c1-13-4-5-16(14(2)17(13)20)12-22-9-6-19(7-10-22,18(24)25)23-11-8-21-15(23)3/h4-5,8,11H,6-7,9-10,12H2,1-3H3,(H,24,25)
• InChIKey: JJOLGBUWUQMFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluoro-2,4-dimethylphenyl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3-fluoro-2,4-dimethylphenyl)methyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3-fluoro-2,4-dimethylbenzyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4847128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7270031
• LogD (pH = 7.4): 0.2506902
• Log P: 0.29082656
• 摩尔折射率: 94.8371 cm^3
• 极化性: 35.905888 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -5.99
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4