2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 629629
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H24FN3O3/c1-13-20(15(3)25)14(2)24(22-13)12-19(26)23-9-7-17(8-10-23)27-18-6-4-5-16(21)11-18/h4-6,11,17H,7-10,12H2,1-3H3
• InChIKey: YDEDSAIBNGPZTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(3-fluorophenoxy)piperidin-1-yl]ethanone
• 别名: 1-(1-{2-[4-(3-fluorophenoxy)-1-piperidinyl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2024684
• LogD (pH = 7.4): 1.2029842
• Log P: 1.2029909
• 摩尔折射率: 111.0062 cm^3
• 极化性: 37.75573 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.4
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5