4-(2-methoxyphenoxy)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 490182
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C20H27N3O3/c1-14(2)16-13-17(22(3)21-16)20(24)23-11-9-15(10-12-23)26-19-8-6-5-7-18(19)25-4/h5-8,13-15H,9-12H2,1-4H3
• InChIKey: GSZQAQVBUHWGIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4-(2-methoxyphenoxy)piperidine
• 别名: 1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-methoxyphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4884577
• LogD (pH = 7.4): 2.4885306
• Log P: 2.4885316
• 摩尔折射率: 111.951 cm^3
• 极化性: 38.458782 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.11
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5