1-(dimethyl-1,2-oxazole-4-carbonyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 748741
• 分子式: C24H24FN3O3
• 平均质量: 421.4640632
• 单一同位素质量: 421.18016986
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4ccc(cc4)F)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)NC(=O)C1CCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C24H24FN3O3/c1-15-22(16(2)31-27-15)24(30)28-12-4-6-19(14-28)23(29)26-21-7-3-5-18(13-21)17-8-10-20(25)11-9-17/h3,5,7-11,13,19H,4,6,12,14H2,1-2H3,(H,26,29)
• InChIKey: FRKSQBNRFDUTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-N-(4'-fluoro-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.419953
• LogD (pH = 7.4): 3.4199622
• Log P: 3.4199624
• 摩尔折射率: 117.9708 cm^3
• 极化性: 44.387787 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -6.62
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4