1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(2-methoxyphenyl)piperidine

• ChemBase编号: 559350
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C1CCN(CC1)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C22H31N3O2/c1-5-25-20(15-18(23-25)14-16(2)3)22(26)24-12-10-17(11-13-24)19-8-6-7-9-21(19)27-4/h6-9,15-17H,5,10-14H2,1-4H3
• InChIKey: HGUCTHZPMKPNCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-(2-methoxyphenyl)piperidine
• IUPAC传统名: 1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4-(2-methoxyphenyl)piperidine
• 别名: 1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-(2-methoxyphenyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.65284
• LogD (pH = 7.4): 3.652918
• Log P: 3.652919
• 摩尔折射率: 120.0761 cm^3
• 极化性: 41.45273 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.5
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6