1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}azetidin-3-ol

• ChemBase编号: 524765
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: N1(C(=O)c2c(OC3CCN(C(=O)C4CC4)CC3)ccc(c2)OC)CC(C1)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CC(C1)O)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H26N2O5/c1-26-16-4-5-18(17(10-16)20(25)22-11-14(23)12-22)27-15-6-8-21(9-7-15)19(24)13-2-3-13/h4-5,10,13-15,23H,2-3,6-9,11-12H2,1H3
• InChIKey: MVDQEDCXADFMPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}azetidin-3-ol
• IUPAC传统名: 1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}azetidin-3-ol
• 别名: 1-(2-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-5-methoxybenzoyl)azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.754609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18753225
• LogD (pH = 7.4): 0.18753248
• Log P: 0.18753251
• 摩尔折射率: 98.9712 cm^3
• 极化性: 38.157227 Å^3
• 极化表面积: 79.31 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: 0.25
• LOG S: -3.45
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5