N-[4-(3-fluorophenyl)phenyl]-1-(oxane-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 545135
• 分子式: C24H27FN2O3
• 平均质量: 410.4811832
• 单一同位素质量: 410.20057095
• SMILES: N1(C(=O)C2CCOCC2)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1CCOCC1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C24H27FN2O3/c25-21-5-1-3-19(15-21)17-6-8-22(9-7-17)26-23(28)20-4-2-12-27(16-20)24(29)18-10-13-30-14-11-18/h1,3,5-9,15,18,20H,2,4,10-14,16H2,(H,26,28)
• InChIKey: NLEQXRDBRUTWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-(oxane-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-(oxane-4-carbonyl)piperidine-3-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.918217
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2913163
• LogD (pH = 7.4): 3.2913167
• Log P: 3.291317
• 摩尔折射率: 114.8678 cm^3
• 极化性: 44.657898 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.38
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4