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

• ChemBase编号: 389514
• 分子式: C22H27F2N3O3
• 平均质量: 419.4648864
• 单一同位素质量: 419.20204818
• SMILES: c1(noc(c1)C)C(=O)N1CCC(C(N(C(=O)CC)C)Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)c1noc(c1)C)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C22H27F2N3O3/c1-4-21(28)26(3)20(12-16-5-6-17(23)13-18(16)24)15-7-9-27(10-8-15)22(29)19-11-14(2)30-25-19/h5-6,11,13,15,20H,4,7-10,12H2,1-3H3
• InChIKey: YRHBQSKJNFAFHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9943373
• LogD (pH = 7.4): 2.9943376
• Log P: 2.9943376
• 摩尔折射率: 109.7873 cm^3
• 极化性: 40.699318 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 1.75
• LOG S: -3.72
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5