1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 330952
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN2CCOCC2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)CN1CCOCC1
• InChI: InChI=1S/C20H25FN4O2/c21-17-3-1-2-16(12-17)18-13-22-23-20(18)15-4-6-25(7-5-15)19(26)14-24-8-10-27-11-9-24/h1-3,12-13,15H,4-11,14H2,(H,22,23)
• InChIKey: LFQWPZIWRMQCOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85198635
• LogD (pH = 7.4): 1.2877338
• Log P: 1.2974098
• 摩尔折射率: 102.5429 cm^3
• 极化性: 39.96477 Å^3
• 极化表面积: 61.46 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: 2.28
• LOG S: -3.86
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4