3-[(1-acetylpiperidin-4-yl)oxy]-N-[(2,6-difluorophenyl)methyl]-4-methoxybenzamide

• ChemBase编号: 512304
• 分子式: C22H24F2N2O4
• 平均质量: 418.4337664
• 单一同位素质量: 418.1704137
• SMILES: c1(CNC(=O)c2cc(OC3CCN(C(=O)C)CC3)c(cc2)OC)c(F)cccc1F
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NCc1c(F)cccc1F
• InChI: InChI=1S/C22H24F2N2O4/c1-14(27)26-10-8-16(9-11-26)30-21-12-15(6-7-20(21)29-2)22(28)25-13-17-18(23)4-3-5-19(17)24/h3-7,12,16H,8-11,13H2,1-2H3,(H,25,28)
• InChIKey: NIQSFPUQZUXXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-acetylpiperidin-4-yl)oxy]-N-[(2,6-difluorophenyl)methyl]-4-methoxybenzamide
• IUPAC传统名: 3-[(1-acetylpiperidin-4-yl)oxy]-N-[(2,6-difluorophenyl)methyl]-4-methoxybenzamide
• 别名: 3-[(1-acetyl-4-piperidinyl)oxy]-N-(2,6-difluorobenzyl)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.478243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9957969
• LogD (pH = 7.4): 1.995797
• Log P: 1.9957972
• 摩尔折射率: 107.7272 cm^3
• 极化性: 40.592632 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.53
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5