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

• ChemBase编号: 662794
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccccc1F)n1ccnc1C
• InChI: InChI=1S/C17H20FN3O2/c1-13-19-8-11-21(13)17(16(22)23)6-9-20(10-7-17)12-14-4-2-3-5-15(14)18/h2-5,8,11H,6-7,9-10,12H2,1H3,(H,22,23)
• InChIKey: SHCRPBACFNNJOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3482118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5877634
• LogD (pH = 7.4): -0.5265254
• Log P: -0.56031483
• 摩尔折射率: 84.7547 cm^3
• 极化性: 32.383812 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.66
• LOG S: -5.0
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4