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

• ChemBase编号: 518531
• 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)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O3/c1-22-11-15(10-21-22)9-20-19(25)16-6-7-18(24)23(13-16)12-14-4-3-5-17(8-14)26-2/h3-5,8,10-11,16H,6-7,9,12-13H2,1-2H3,(H,20,25)
• InChIKey: GVAAWJDJIQNVJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.037781
• 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: 37.44368 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: -2.93
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5