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

• ChemBase编号: 743912
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(C(=O)N2C(c3ccc(cc3)OC)CCCC2)n(nc(c1)CC(C)C)C
• Canonical SMILES: COc1ccc(cc1)C1CCCCN1C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)13-17-14-20(23(3)22-17)21(25)24-12-6-5-7-19(24)16-8-10-18(26-4)11-9-16/h8-11,14-15,19H,5-7,12-13H2,1-4H3
• InChIKey: GAXVOENTECYPGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6594446
• LogD (pH = 7.4): 3.6595273
• Log P: 3.6595283
• 摩尔折射率: 114.9667 cm^3
• 极化性: 39.60873 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: 2.54
• LOG S: -3.96
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5