2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2-fluoroethyl)-5-methoxybenzamide

• ChemBase编号: 378788
• 分子式: C19H25FN2O4
• 平均质量: 364.4112032
• 单一同位素质量: 364.17983551
• SMILES: c1(c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC)C(=O)NCCF
• Canonical SMILES: FCCNC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H25FN2O4/c1-25-15-4-5-17(16(12-15)18(23)21-9-8-20)26-14-6-10-22(11-7-14)19(24)13-2-3-13/h4-5,12-14H,2-3,6-11H2,1H3,(H,21,23)
• InChIKey: DCGNLDLQBILOFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.692618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9667058
• LogD (pH = 7.4): 0.9667059
• Log P: 0.9667061
• 摩尔折射率: 94.6812 cm^3
• 极化性: 36.141964 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: 0.85
• LOG S: -2.58
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7