2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N,N-dimethylbenzamide

• ChemBase编号: 467361
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(C(=O)N(C)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(C)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H26N2O4/c1-20(2)19(23)16-12-15(24-3)6-7-17(16)25-14-8-10-21(11-9-14)18(22)13-4-5-13/h6-7,12-14H,4-5,8-11H2,1-3H3
• InChIKey: NGZDIQKPDFQHBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9893921
• LogD (pH = 7.4): 0.9893924
• Log P: 0.9893924
• 摩尔折射率: 94.9777 cm^3
• 极化性: 36.389225 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.99
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5