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

• ChemBase编号: 725804
• 分子式: C23H22FN3O3
• 平均质量: 407.4374832
• 单一同位素质量: 407.1645198
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4ccc(cc4)F)ccc3)CCC2)noc(c1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1noc(c1)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H22FN3O3/c1-15-12-21(26-30-15)23(29)27-11-3-5-18(14-27)22(28)25-20-6-2-4-17(13-20)16-7-9-19(24)10-8-16/h2,4,6-10,12-13,18H,3,5,11,14H2,1H3,(H,25,28)
• InChIKey: NBLVYVJEYQCLAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-[(5-methyl-3-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): 3.6744425
• LogD (pH = 7.4): 3.6744425
• Log P: 3.6744425
• 摩尔折射率: 113.0073 cm^3
• 极化性: 42.631947 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: 3.48
• LOG S: -6.34
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4