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

• ChemBase编号: 692145
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C1CCN(CC1)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)13-17-14-19(23(3)22-17)21(25)24-11-9-16(10-12-24)18-7-5-6-8-20(18)26-4/h5-8,14-16H,9-13H2,1-4H3
• InChIKey: GTOMMRYKEFMDHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-(2-methoxyphenyl)-1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidine
• 别名: 1-[(3-isobutyl-1-methyl-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): 3.2960265
• LogD (pH = 7.4): 3.2961102
• Log P: 3.296111
• 摩尔折射率: 115.3275 cm^3
• 极化性: 39.611153 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: 2.51
• LOG S: -3.94
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5