2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-(1-methyl-6-oxopiperidin-3-yl)benzamide

• ChemBase编号: 361645
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: c1(C(=O)NC2CN(C(=O)CC2)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC1CCC(=O)N(C1)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H29N3O5/c1-14(25)24-10-8-16(9-11-24)29-19-6-5-17(28-3)12-18(19)21(27)22-15-4-7-20(26)23(2)13-15/h5-6,12,15-16H,4,7-11,13H2,1-3H3,(H,22,27)
• InChIKey: MNIFQFOLMKPXEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
• 别名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-(1-methyl-6-oxopiperidin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.817393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48177117
• LogD (pH = 7.4): -0.48177114
• Log P: -0.481771
• 摩尔折射率: 107.5376 cm^3
• 极化性: 41.31785 Å^3
• 极化表面积: 88.18 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: 1
• Log P: -0.24
• LOG S: -3.25
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5