4-(3,4-difluorobenzoyl)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine

• ChemBase编号: 330594
• 分子式: C19H20F2N2O3
• 平均质量: 362.3705064
• 单一同位素质量: 362.14419895
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC(C(=O)c2cc(c(cc2)F)F)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC(CC1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H20F2N2O3/c1-2-3-14-11-17(22-26-14)19(25)23-8-6-12(7-9-23)18(24)13-4-5-15(20)16(21)10-13/h4-5,10-12H,2-3,6-9H2,1H3
• InChIKey: GFANBBLMXQDPNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-difluorobenzoyl)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 4-(3,4-difluorobenzoyl)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: (3,4-difluorophenyl){1-[(5-propyl-3-isoxazolyl)carbonyl]-4-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.146387
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.30104
• LogD (pH = 7.4): 3.30104
• Log P: 3.30104
• 摩尔折射率: 92.9063 cm^3
• 极化性: 34.046497 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.35
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5