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

• ChemBase编号: 436358
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: c1(nc(c[nH]1)C)C(=O)N1CCC(C(=O)O)(Oc2c(F)cccc2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC(CC1)(Oc1ccccc1F)C(=O)O
• InChI: InChI=1S/C17H18FN3O4/c1-11-10-19-14(20-11)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: RIWHNJPJZZEPQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.563544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.95857996
• LogD (pH = 7.4): -2.248487
• Log P: 0.6544759
• 摩尔折射率: 86.2783 cm^3
• 极化性: 32.675434 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: 1.2
• LOG S: -2.76
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4