1-[(3,5-difluorophenyl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 383064
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1cc(F)cc(c1)F)C(=O)O
• InChI: InChI=1S/C17H19F2N3O2/c1-12-9-20-22(10-12)17(16(23)24)2-4-21(5-3-17)11-13-6-14(18)8-15(19)7-13/h6-10H,2-5,11H2,1H3,(H,23,24)
• InChIKey: XJJIFTKIQXNUST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-difluorophenyl)methyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3,5-difluorophenyl)methyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3,5-difluorobenzyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2344136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06797153
• LogD (pH = 7.4): -0.18426828
• Log P: -0.07057549
• 摩尔折射率: 96.6235 cm^3
• 极化性: 32.11851 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: 2.5
• LOG S: -5.85
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4