N-[2-(4-methoxyphenyl)ethyl]-6-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 750608
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)cc(=O)cc(o1)C
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cc(=O)cc(o1)C)CC1CCN(CC1)C
• InChI: InChI=1S/C23H30N2O4/c1-17-14-20(26)15-22(29-17)23(27)25(16-19-8-11-24(2)12-9-19)13-10-18-4-6-21(28-3)7-5-18/h4-7,14-15,19H,8-13,16H2,1-3H3
• InChIKey: COHVFLFNLRSYQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-6-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-6-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-oxopyran-2-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-6-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-oxo-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): -0.28017822
• LogD (pH = 7.4): 1.4931629
• Log P: 2.404158
• 摩尔折射率: 116.7754 cm^3
• 极化性: 43.86947 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.93
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 7