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

• ChemBase编号: 318865
• 分子式: C27H30F2N4O3
• 平均质量: 496.5489064
• 单一同位素质量: 496.22859728
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(C(N(C(=O)c2cnccc2)C)Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)C(N(C(=O)c1cccnc1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C27H30F2N4O3/c1-3-5-22-16-24(31-36-22)27(35)33-12-9-18(10-13-33)25(14-19-7-8-21(28)15-23(19)29)32(2)26(34)20-6-4-11-30-17-20/h4,6-8,11,15-18,25H,3,5,9-10,12-14H2,1-2H3
• InChIKey: AVJVMMBMJVRHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-[1-(5-propyl-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-propyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[(5-propyl-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): 3.892451
• LogD (pH = 7.4): 3.8973322
• Log P: 3.897395
• 摩尔折射率: 132.799 cm^3
• 极化性: 49.14496 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -5.76
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6