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

• ChemBase编号: 468077
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CCC(C(=O)NC2CCOCC2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NC1CCOCC1
• InChI: InChI=1S/C20H28N2O4/c1-25-18-5-2-15(3-6-18)8-11-22-14-16(4-7-19(22)23)20(24)21-17-9-12-26-13-10-17/h2-3,5-6,16-17H,4,7-14H2,1H3,(H,21,24)
• InChIKey: HFNSHBUUXHEEJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.487624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70066965
• LogD (pH = 7.4): 0.70067
• Log P: 0.70067
• 摩尔折射率: 98.8667 cm^3
• 极化性: 38.452488 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.47
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5