4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(2,6-difluorophenyl)methyl]benzamide

• ChemBase编号: 564670
• 分子式: C23H24F2N2O3
• 平均质量: 414.4450664
• 单一同位素质量: 414.17549908
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2c(F)cccc2F)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCc1c(F)cccc1F
• InChI: InChI=1S/C23H24F2N2O3/c24-20-2-1-3-21(25)19(20)14-26-22(28)15-6-8-17(9-7-15)30-18-10-12-27(13-11-18)23(29)16-4-5-16/h1-3,6-9,16,18H,4-5,10-14H2,(H,26,28)
• InChIKey: SRMCJXMWTCRTNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(2,6-difluorophenyl)methyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(2,6-difluorophenyl)methyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(2,6-difluorobenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.824536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9332643
• LogD (pH = 7.4): 2.9332645
• Log P: 2.9332645
• 摩尔折射率: 108.6632 cm^3
• 极化性: 40.98591 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.78
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6