4-(2-fluorophenoxy)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 653893
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3c(F)cccc3)CC2)c(nc[nH]1)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1[nH]cnc1C)Oc1ccccc1F
• InChI: InChI=1S/C17H18FN3O4/c1-11-14(20-10-19-11)15(22)21-8-6-17(7-9-21,16(23)24)25-13-5-3-2-4-12(13)18/h2-5,10H,6-9H2,1H3,(H,19,20)(H,23,24)
• InChIKey: RPBKRDUZSJTLML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.455825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9589392
• LogD (pH = 7.4): -2.4688373
• Log P: -0.43670374
• 摩尔折射率: 86.6786 cm^3
• 极化性: 32.671555 Å^3
• 极化表面积: 95.52 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: 2
• Log P: 1.11
• LOG S: -2.68
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4