1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 558052
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: c1(n(c(nc1)C)C)CN1CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnc(n1C)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H27FN4O/c1-17-26-14-23(28(17)2)16-29-12-4-6-20(15-29)24(30)27-22-7-3-5-19(13-22)18-8-10-21(25)11-9-18/h3,5,7-11,13-14,20H,4,6,12,15-16H2,1-2H3,(H,27,30)
• InChIKey: GADAAJADYMUHKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2,3-dimethylimidazol-4-yl)methyl]-N-[3-(4-fluorophenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-(4'-fluoro-3-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7089998
• LogD (pH = 7.4): 2.6384218
• Log P: 3.5161617
• 摩尔折射率: 118.6282 cm^3
• 极化性: 45.739983 Å^3
• 极化表面积: 50.16 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: 4.01
• LOG S: -5.48
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5