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

• ChemBase编号: 774870
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C21H27N3O3/c1-15-21(17(3)25)16(2)24(22-15)13-20(26)23-11-9-19(10-12-23)27-14-18-7-5-4-6-8-18/h4-8,19H,9-14H2,1-3H3
• InChIKey: JRVJVPIZDDYRQE-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-(benzyloxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(benzyloxy)piperidin-1-yl]ethanone
• 别名: 1-(1-{2-[4-(benzyloxy)-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): 1.0932144
• LogD (pH = 7.4): 1.0937303
• Log P: 1.0937369
• 摩尔折射率: 115.8937 cm^3
• 极化性: 39.901688 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.32
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6