2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2-hydroxyethyl)-5-methoxy-N-methylbenzamide

• ChemBase编号: 626618
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: c1(C(=O)N(CCO)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: OCCN(C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C20H28N2O5/c1-21(11-12-23)20(25)17-13-16(26-2)5-6-18(17)27-15-7-9-22(10-8-15)19(24)14-3-4-14/h5-6,13-15,23H,3-4,7-12H2,1-2H3
• InChIKey: MRLPDMYSCWZBQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2-hydroxyethyl)-5-methoxy-N-methylbenzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2-hydroxyethyl)-5-methoxy-N-methylbenzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-(2-hydroxyethyl)-5-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.574231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29929012
• LogD (pH = 7.4): 0.2992904
• Log P: 0.2992904
• 摩尔折射率: 101.27 cm^3
• 极化性: 38.87365 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 0.85
• LOG S: -2.67
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7