1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 639809
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)CCc2cnccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C22H23FN4O/c23-19-8-6-17(7-9-19)20-14-25-26-22(20)18-4-2-12-27(15-18)21(28)10-5-16-3-1-11-24-13-16/h1,3,6-9,11,13-14,18H,2,4-5,10,12,15H2,(H,25,26)
• InChIKey: XFBIBDVMPUJSKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 3-(3-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-oxopropyl)pyridine

理论计算性质

JChem

• Acid pKa: 14.369988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6352265
• LogD (pH = 7.4): 2.7258813
• Log P: 2.7272046
• 摩尔折射率: 107.1066 cm^3
• 极化性: 41.635994 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5