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

• ChemBase编号: 706844
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1c[nH]nc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C19H24N4O3/c1-26-17-5-3-2-4-15(17)12-23-13-16(6-7-18(23)24)19(25)20-9-8-14-10-21-22-11-14/h2-5,10-11,16H,6-9,12-13H2,1H3,(H,20,25)(H,21,22)
• InChIKey: IRDUOWQHVAVZIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.259215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.76799995
• LogD (pH = 7.4): 0.7681392
• Log P: 0.76814103
• 摩尔折射率: 98.6912 cm^3
• 极化性: 37.524624 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -3.06
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6