1-[3-(3-fluorophenyl)propanoyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 770761
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)CCc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C19H22FN3O3/c1-14-21-9-12-23(14)19(18(25)26)7-10-22(11-8-19)17(24)6-5-15-3-2-4-16(20)13-15/h2-4,9,12-13H,5-8,10-11H2,1H3,(H,25,26)
• InChIKey: XXTDVNDOLONRSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6779947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27954918
• LogD (pH = 7.4): -0.06424884
• Log P: 0.29304177
• 摩尔折射率: 93.7362 cm^3
• 极化性: 35.791187 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.41
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5