N-[2-(2,4-difluorophenyl)-1-{1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 319771
• 分子式: C27H30F2N4O3
• 平均质量: 496.5489064
• 单一同位素质量: 496.22859728
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCC(C(N(C(=O)c2cnccc2)C)Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C27H30F2N4O3/c1-17(2)25-15-23(31-36-25)27(35)33-11-8-18(9-12-33)24(13-19-6-7-21(28)14-22(19)29)32(3)26(34)20-5-4-10-30-16-20/h4-7,10,14-18,24H,8-9,11-13H2,1-3H3
• InChIKey: HMGUBOABDPGCGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8128552
• LogD (pH = 7.4): 3.8177364
• Log P: 3.817799
• 摩尔折射率: 132.6696 cm^3
• 极化性: 49.144596 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -5.74
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6