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

• ChemBase编号: 426629
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(n(ccn1)C)CN1CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nccn1C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O/c1-27-13-11-25-22(27)16-28-12-3-5-19(15-28)23(29)26-21-6-2-4-18(14-21)17-7-9-20(24)10-8-17/h2,4,6-11,13-14,19H,3,5,12,15-16H2,1H3,(H,26,29)
• InChIKey: GBUOUHWDVWCTTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8011584
• LogD (pH = 7.4): 3.2686489
• Log P: 3.5462623
• 摩尔折射率: 113.637 cm^3
• 极化性: 43.975655 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: 3.74
• LOG S: -5.36
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5