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

• ChemBase编号: 416640
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: C1(n2nccc2)(C(=O)O)CCN(CC1)Cc1nc2c(cc(cc2)F)cc1
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CN1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C19H19FN4O2/c20-15-3-5-17-14(12-15)2-4-16(22-17)13-23-10-6-19(7-11-23,18(25)26)24-9-1-8-21-24/h1-5,8-9,12H,6-7,10-11,13H2,(H,25,26)
• InChIKey: BXLWXDYEJGQMJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2640176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4861796
• LogD (pH = 7.4): -0.57924426
• Log P: -0.48779273
• 摩尔折射率: 104.765 cm^3
• 极化性: 37.1966 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: 1.85
• LOG S: -5.43
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4