N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 736804
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1nc([nH]c1C)c1ccccc1)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C24H27FN4O/c1-17-22(27-23(26-17)18-9-4-3-5-10-18)24(30)28(2)20-12-8-14-29(16-20)15-19-11-6-7-13-21(19)25/h3-7,9-11,13,20H,8,12,14-16H2,1-2H3,(H,26,27)
• InChIKey: PNOHLDPCJKYNSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.571141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3461251
• LogD (pH = 7.4): 3.875414
• Log P: 4.114334
• 摩尔折射率: 127.8232 cm^3
• 极化性: 44.941044 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 4.33
• LOG S: -5.34
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5