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

• ChemBase编号: 783100
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(c(nc[nH]1)C)CN1CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1[nH]cnc1C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H25FN4O/c1-16-22(26-15-25-16)14-28-11-3-5-19(13-28)23(29)27-21-9-7-17(8-10-21)18-4-2-6-20(24)12-18/h2,4,6-10,12,15,19H,3,5,11,13-14H2,1H3,(H,25,26)(H,27,29)
• InChIKey: SVPDPVQFUPNGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidine-3-carboxamide
• 别名: N-(3'-fluorobiphenyl-4-yl)-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.680895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.54928464
• LogD (pH = 7.4): 2.4207675
• Log P: 3.3007913
• 摩尔折射率: 113.8823 cm^3
• 极化性: 43.981308 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.43
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5