1-(2,3-difluoro-4-methylbenzoyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 584803
• 分子式: C17H17F2N3O3
• 平均质量: 349.3319864
• 单一同位素质量: 349.12379786
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)c2c(c(c(cc2)C)F)F)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc(c(c1F)F)C)n1cccn1
• InChI: InChI=1S/C17H17F2N3O3/c1-11-3-4-12(14(19)13(11)18)15(23)21-9-5-17(6-10-21,16(24)25)22-8-2-7-20-22/h2-4,7-8H,5-6,9-10H2,1H3,(H,24,25)
• InChIKey: MMMQREUXCQLITI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-4-methylbenzoyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2,3-difluoro-4-methylbenzoyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(2,3-difluoro-4-methylbenzoyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4209287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07302893
• LogD (pH = 7.4): -1.3887771
• Log P: 1.833929
• 摩尔折射率: 96.9526 cm^3
• 极化性: 31.706825 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.46
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3