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

• ChemBase编号: 488846
• 分子式: C19H25ClN2O4
• 平均质量: 380.8658
• 单一同位素质量: 380.15028497
• SMILES: C(=O)(N1CCC(Oc2c(cc(C(=O)NCCOC)cc2)Cl)CC1)C1CC1
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H25ClN2O4/c1-25-11-8-21-18(23)14-4-5-17(16(20)12-14)26-15-6-9-22(10-7-15)19(24)13-2-3-13/h4-5,12-13,15H,2-3,6-11H2,1H3,(H,21,23)
• InChIKey: KFDUFAAMCVHODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 3-chloro-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2-methoxyethyl)benzamide
• 别名: 3-chloro-4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-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): 1.4804564
• LogD (pH = 7.4): 1.4804567
• Log P: 1.4804567
• 摩尔折射率: 99.4661 cm^3
• 极化性: 38.334095 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.67
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7