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

• ChemBase编号: 710587
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(nc(c(c1C)CC(=O)N1C(COC)CCCC1)C)c1ccccc1
• Canonical SMILES: COCC1CCCCN1C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-15-19(16(2)23(21-15)17-9-5-4-6-10-17)13-20(24)22-12-8-7-11-18(22)14-25-3/h4-6,9-10,18H,7-8,11-14H2,1-3H3
• InChIKey: CIAHRAIPERSWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[2-(methoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[2-(methoxymethyl)piperidin-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-2-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5304093
• LogD (pH = 7.4): 2.5312998
• Log P: 2.5313113
• 摩尔折射率: 99.9398 cm^3
• 极化性: 38.673622 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.86
• LOG S: -4.13
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5