1-(4-fluorophenyl)-4-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}butane-1,4-dione

• ChemBase编号: 527941
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)C(CCn2nccc2)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C20H24FN3O2/c21-17-7-5-16(6-8-17)19(25)9-10-20(26)24-14-2-1-4-18(24)11-15-23-13-3-12-22-23/h3,5-8,12-13,18H,1-2,4,9-11,14-15H2
• InChIKey: WAEIKDKPMXFMAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-oxo-4-{2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}-1-butanone

理论计算性质

JChem

• Acid pKa: 15.006299
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3384051
• LogD (pH = 7.4): 2.3385396
• Log P: 2.3385415
• 摩尔折射率: 108.8561 cm^3
• 极化性: 37.195126 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.09
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7