1-[(2-methoxyphenyl)methyl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 380874
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1cn(nc1)C)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCCc1cnn(c1)C
• InChI: InChI=1S/C20H26N4O3/c1-23-12-15(11-22-23)9-10-21-20(26)17-7-8-19(25)24(14-17)13-16-5-3-4-6-18(16)27-2/h3-6,11-12,17H,7-10,13-14H2,1-2H3,(H,21,26)
• InChIKey: SWSDECZYWDNLLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.397986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.891715
• LogD (pH = 7.4): 0.8918158
• Log P: 0.8918171
• 摩尔折射率: 113.9072 cm^3
• 极化性: 39.282394 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -3.71
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6