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

• ChemBase编号: 747920
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CCC(C(=O)NC2CCOCC2)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NC1CCOCC1
• InChI: InChI=1S/C19H26N2O4/c1-24-17-5-3-2-4-14(17)12-21-13-15(6-7-18(21)22)19(23)20-16-8-10-25-11-9-16/h2-5,15-16H,6-13H2,1H3,(H,20,23)
• InChIKey: CCKJOOJDBWDELJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.422512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41200843
• LogD (pH = 7.4): 0.4120088
• Log P: 0.4120088
• 摩尔折射率: 94.1117 cm^3
• 极化性: 36.614067 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.41
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4