N-[3-(4-fluorophenyl)phenyl]-1-(4-methyl-2-oxopentanoyl)piperidine-3-carboxamide

• ChemBase编号: 528643
• 分子式: C24H27FN2O3
• 平均质量: 410.4811832
• 单一同位素质量: 410.20057095
• SMILES: N1(C(=O)C(=O)CC(C)C)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C24H27FN2O3/c1-16(2)13-22(28)24(30)27-12-4-6-19(15-27)23(29)26-21-7-3-5-18(14-21)17-8-10-20(25)11-9-17/h3,5,7-11,14,16,19H,4,6,12-13,15H2,1-2H3,(H,26,29)
• InChIKey: ZWMBQBUCGBEJNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(4-methyl-2-oxopentanoyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(4-methyl-2-oxopentanoyl)piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-(4-methyl-2-oxopentanoyl)-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): 4.5916543
• LogD (pH = 7.4): 4.5916543
• Log P: 4.5916543
• 摩尔折射率: 115.2396 cm^3
• 极化性: 44.765236 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.38
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5