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

• ChemBase编号: 590402
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CCC(C(=O)NCc2cn(nc2)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O3/c1-22-11-14(10-21-22)9-20-19(25)16-7-8-18(24)23(13-16)12-15-5-3-4-6-17(15)26-2/h3-6,10-11,16H,7-9,12-13H2,1-2H3,(H,20,25)
• InChIKey: UCTIVNDJSTWWFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6030751
• LogD (pH = 7.4): 0.60315484
• Log P: 0.6031559
• 摩尔折射率: 109.1522 cm^3
• 极化性: 37.44389 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -3.27
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5