N-[3-(4-fluorophenyl)phenyl]-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine-3-carboxamide

• ChemBase编号: 565360
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4ccc(cc4)F)ccc3)CCC2)cc(no1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1onc(c1)C(C)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C25H26FN3O3/c1-16(2)22-14-23(32-28-22)25(31)29-12-4-6-19(15-29)24(30)27-21-7-3-5-18(13-21)17-8-10-20(26)11-9-17/h3,5,7-11,13-14,16,19H,4,6,12,15H2,1-2H3,(H,27,30)
• InChIKey: TYEPWOPPPYHHOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-[(3-isopropyl-5-isoxazolyl)carbonyl]-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): 4.3839235
• LogD (pH = 7.4): 4.383924
• Log P: 4.3839245
• 摩尔折射率: 121.9 cm^3
• 极化性: 46.30536 Å^3
• 极化表面积: 75.44 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: 1
• Log P: 4.41
• LOG S: -7.27
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4