4-[(1-acetylpiperidin-4-yl)oxy]-3-chloro-N-(2-methoxyethyl)benzamide

• ChemBase编号: 747976
• 分子式: C17H23ClN2O4
• 平均质量: 354.82852
• 单一同位素质量: 354.13463491
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C17H23ClN2O4/c1-12(21)20-8-5-14(6-9-20)24-16-4-3-13(11-15(16)18)17(22)19-7-10-23-2/h3-4,11,14H,5-10H2,1-2H3,(H,19,22)
• InChIKey: CBRZVTMOPHIODX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-chloro-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-chloro-N-(2-methoxyethyl)benzamide
• 别名: 4-[(1-acetylpiperidin-4-yl)oxy]-3-chloro-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.659842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7006603
• LogD (pH = 7.4): 0.7006605
• Log P: 0.7006605
• 摩尔折射率: 92.0669 cm^3
• 极化性: 35.387573 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.17
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6