5-methoxy-N-methyl-4-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-4H-pyran-2-carboxamide

• ChemBase编号: 745479
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: COc1coc(cc1=O)C(=O)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C20H30N2O4/c1-21(19(24)17-13-16(23)18(25-2)14-26-17)15-20(9-5-3-6-10-20)22-11-7-4-8-12-22/h13-14H,3-12,15H2,1-2H3
• InChIKey: XXXYIEBUYSVXDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-4-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-4H-pyran-2-carboxamide
• IUPAC传统名: 5-methoxy-N-methyl-4-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyran-2-carboxamide
• 别名: 5-methoxy-N-methyl-4-oxo-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-4H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8467727
• LogD (pH = 7.4): 0.77804476
• Log P: 2.3172686
• 摩尔折射率: 102.6399 cm^3
• 极化性: 39.10001 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.29
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5