3-(3-methoxypropyl)-1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase编号: 401867
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-22-19(14-18(21-22)17-10-4-3-5-11-17)20(24)23-12-6-8-16(15-23)9-7-13-25-2/h3-5,10-11,14,16H,6-9,12-13,15H2,1-2H3
• InChIKey: YRKLQTHBSAOQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-(1-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(3-methoxypropyl)-1-(2-methyl-5-phenylpyrazole-3-carbonyl)piperidine
• 别名: 3-(3-methoxypropyl)-1-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9630854
• LogD (pH = 7.4): 2.963099
• Log P: 2.9630992
• 摩尔折射率: 110.9704 cm^3
• 极化性: 39.229656 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: 1.28
• LOG S: -2.78
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6