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

• ChemBase编号: 701426
• 分子式: C25H24FN3O3
• 平均质量: 433.4747632
• 单一同位素质量: 433.18016986
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1noc(c1)C1CC1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C25H24FN3O3/c26-20-10-8-16(9-11-20)18-3-1-5-21(13-18)27-24(30)19-4-2-12-29(15-19)25(31)22-14-23(32-28-22)17-6-7-17/h1,3,5,8-11,13-14,17,19H,2,4,6-7,12,15H2,(H,27,30)
• InChIKey: NMEMFWQLPFYEGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(5-cyclopropyl-3-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): 4.098212
• LogD (pH = 7.4): 4.098212
• Log P: 4.098212
• 摩尔折射率: 120.2007 cm^3
• 极化性: 45.583664 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: 3.93
• LOG S: -7.21
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5