2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide

• ChemBase编号: 522000
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(C(=O)NCc2nc[nH]c2C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1nc[nH]c1C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H26N4O4/c1-13-18(23-12-22-13)11-21-20(26)17-10-16(27-3)4-5-19(17)28-15-6-8-24(9-7-15)14(2)25/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: POMLYKTZGPJKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide
• 别名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[(5-methyl-1H-imidazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.123857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0130199
• LogD (pH = 7.4): -0.21756493
• Log P: -0.12704359
• 摩尔折射率: 104.8767 cm^3
• 极化性: 39.78326 Å^3
• 极化表面积: 96.55 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: 2
• Log P: 0.31
• LOG S: -3.59
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6