1-(6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridin-3-yl)ethan-1-one

• ChemBase编号: 598490
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(c2ncc(C(=O)C)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C21H21FN4O/c1-14(27)16-6-9-20(23-11-16)26-10-2-3-17(13-26)21-19(12-24-25-21)15-4-7-18(22)8-5-15/h4-9,11-12,17H,2-3,10,13H2,1H3,(H,24,25)
• InChIKey: RICLRELAWODRFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyridin-3-yl)ethanone
• 别名: 1-(6-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyridin-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.433347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1255705
• LogD (pH = 7.4): 3.2625432
• Log P: 3.264627
• 摩尔折射率: 104.7273 cm^3
• 极化性: 39.700138 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.93
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4