1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 748293
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(Oc2c(ccc(c2)C)F)(C(=O)O)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)(Oc1cc(C)ccc1F)C(=O)O)C
• InChI: InChI=1S/C20H26FN3O3/c1-4-18-22-14(3)16(23-18)12-24-9-7-20(8-10-24,19(25)26)27-17-11-13(2)5-6-15(17)21/h5-6,11H,4,7-10,12H2,1-3H3,(H,22,23)(H,25,26)
• InChIKey: YZSHDINNTAXSFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• 极化性: 38.445686 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.2281268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36900988
• LogD (pH = 7.4): 0.115134954
• Log P: 0.15990591
• 摩尔折射率: 100.4583 cm^3

Provided by Chembridge

• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -5.95