5-methoxy-N-(1-methylpiperidin-4-yl)-4-oxo-N-(2-phenylethyl)-4H-pyran-2-carboxamide

• ChemBase编号: 353239
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)cc(=O)c(co1)OC
• Canonical SMILES: COc1coc(cc1=O)C(=O)N(C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O4/c1-22-11-9-17(10-12-22)23(13-8-16-6-4-3-5-7-16)21(25)19-14-18(24)20(26-2)15-27-19/h3-7,14-15,17H,8-13H2,1-2H3
• InChIKey: OLHYIUDCCIXHJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-(1-methylpiperidin-4-yl)-4-oxo-N-(2-phenylethyl)-4H-pyran-2-carboxamide
• IUPAC传统名: 5-methoxy-N-(1-methylpiperidin-4-yl)-4-oxo-N-(2-phenylethyl)pyran-2-carboxamide
• 别名: 5-methoxy-N-(1-methyl-4-piperidinyl)-4-oxo-N-(2-phenylethyl)-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): -0.4962481
• LogD (pH = 7.4): 1.2307956
• Log P: 1.765159
• 摩尔折射率: 106.3937 cm^3
• 极化性: 40.205574 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.37
• LOG S: -3.07
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 6