2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3,5-difluorophenyl)methyl]-5-methoxybenzamide

• ChemBase编号: 485392
• 分子式: C24H26F2N2O4
• 平均质量: 444.4710464
• 单一同位素质量: 444.18606376
• SMILES: c1(C(=O)NCc2cc(cc(c2)F)F)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cc(F)cc(c1)F)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H26F2N2O4/c1-31-20-4-5-22(32-19-6-8-28(9-7-19)24(30)16-2-3-16)21(13-20)23(29)27-14-15-10-17(25)12-18(26)11-15/h4-5,10-13,16,19H,2-3,6-9,14H2,1H3,(H,27,29)
• InChIKey: BLHOUGAFKRJHHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3,5-difluorophenyl)methyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(3,5-difluorophenyl)methyl]-5-methoxybenzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-(3,5-difluorobenzyl)-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.637785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.775593
• LogD (pH = 7.4): 2.775593
• Log P: 2.7755933
• 摩尔折射率: 115.1264 cm^3
• 极化性: 43.536472 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: 2.29
• LOG S: -5.9
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6