1-[(6-fluoroquinolin-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 715201
• 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(cc(cc2)F)cc1
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CN1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C19H19FN4O2/c20-15-2-4-17-14(11-15)1-3-16(22-17)12-23-8-5-19(6-9-23,18(25)26)24-10-7-21-13-24/h1-4,7,10-11,13H,5-6,8-9,12H2,(H,25,26)
• InChIKey: XUVVZDNWQLBYKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-fluoroquinolin-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(6-fluoroquinolin-2-yl)methyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(6-fluoroquinolin-2-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2238145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.853096
• LogD (pH = 7.4): -0.1945285
• Log P: -0.18815103
• 摩尔折射率: 93.7131 cm^3
• 极化性: 37.202065 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: 1.47
• LOG S: -5.11
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4