1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-methylbutan-1-one

• ChemBase编号: 630227
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CC(C)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)CC(C)C
• InChI: InChI=1S/C20H27N3O2/c1-14(2)11-19(24)23-9-7-15(8-10-23)20-18(13-21-22-20)16-5-4-6-17(12-16)25-3/h4-6,12-15H,7-11H2,1-3H3,(H,21,22)
• InChIKey: FFABPHDQIZMSSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-methylbutan-1-one
• 别名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(3-methylbutanoyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.060724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.756096
• LogD (pH = 7.4): 2.7561612
• Log P: 2.7561622
• 摩尔折射率: 100.0627 cm^3
• 极化性: 39.50796 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.5
• LOG S: -4.68
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5