1-[(8-fluoroquinolin-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 825222
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: C1(n2cncc2)(C(=O)O)CCN(CC1)Cc1nc2c(F)cccc2cc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccc2c(n1)c(F)ccc2)n1cncc1
• InChI: InChI=1S/C19H19FN4O2/c20-16-3-1-2-14-4-5-15(22-17(14)16)12-23-9-6-19(7-10-23,18(25)26)24-11-8-21-13-24/h1-5,8,11,13H,6-7,9-10,12H2,(H,25,26)
• InChIKey: GOSHBKCZZCVOJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-fluoroquinolin-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(8-fluoroquinolin-2-yl)methyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(8-fluoroquinolin-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.158597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6530562
• LogD (pH = 7.4): -0.020476218
• Log P: 0.02506862
• 摩尔折射率: 93.7131 cm^3
• 极化性: 37.208073 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 1.5
• LOG S: -5.13
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4