1-{[(2-fluorophenyl)methyl]carbamoyl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 816520
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)NCc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cncc1)NCc1ccccc1F
• InChI: InChI=1S/C17H19FN4O3/c18-14-4-2-1-3-13(14)11-20-16(25)21-8-5-17(6-9-21,15(23)24)22-10-7-19-12-22/h1-4,7,10,12H,5-6,8-9,11H2,(H,20,25)(H,23,24)
• InChIKey: BCAWCFXFFRGCJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2-fluorophenyl)methyl]carbamoyl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[(2-fluorophenyl)methyl]carbamoyl}-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{[(2-fluorobenzyl)amino]carbonyl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4252849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0438897
• LogD (pH = 7.4): -0.7590745
• Log P: -0.022492439
• 摩尔折射率: 88.1586 cm^3
• 极化性: 33.365917 Å^3
• 极化表面积: 87.46 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: 2
• Log P: 1.08
• LOG S: -2.65
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4