3-(2-methylphenoxymethyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 592461
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N2CC(COc3c(C)cccc3)CCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C20H27N3O2/c1-3-7-18-17(12-21-22-18)20(24)23-11-6-9-16(13-23)14-25-19-10-5-4-8-15(19)2/h4-5,8,10,12,16H,3,6-7,9,11,13-14H2,1-2H3,(H,21,22)
• InChIKey: VWDKUOKBYVCRBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenoxymethyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(2-methylphenoxymethyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• 别名: 3-[(2-methylphenoxy)methyl]-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.471354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.519537
• LogD (pH = 7.4): 3.5196486
• Log P: 3.519687
• 摩尔折射率: 100.1812 cm^3
• 极化性: 37.775833 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.47
• LOG S: -4.65
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6