N-[2-(2,4-difluorophenyl)-1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methylpropanamide

• ChemBase编号: 377803
• 分子式: C21H26F2N4O3
• 平均质量: 420.4529464
• 单一同位素质量: 420.19729715
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)CC)C)Cc3c(cc(cc3)F)F)CC2)nonc1C
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)c1nonc1C)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C21H26F2N4O3/c1-4-19(28)26(3)18(11-15-5-6-16(22)12-17(15)23)14-7-9-27(10-8-14)21(29)20-13(2)24-30-25-20/h5-6,12,14,18H,4,7-11H2,1-3H3
• InChIKey: VSPYENPEWCYCML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methylpropanamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methylpropanamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-4-piperidinyl}ethyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1504462
• LogD (pH = 7.4): 2.1504464
• Log P: 2.1504464
• 摩尔折射率: 108.1577 cm^3
• 极化性: 39.885036 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.89
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5