N-[1-(4-fluorophenyl)piperidin-4-yl]-4-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 549321
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: c1(nc(c[nH]1)C)C(=O)NC1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCC(CC1)NC(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C16H19FN4O/c1-11-10-18-15(19-11)16(22)20-13-6-8-21(9-7-13)14-4-2-12(17)3-5-14/h2-5,10,13H,6-9H2,1H3,(H,18,19)(H,20,22)
• InChIKey: CFJQQAAVSZDPEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)piperidin-4-yl]-4-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[1-(4-fluorophenyl)piperidin-4-yl]-4-methyl-1H-imidazole-2-carboxamide
• 别名: N-[1-(4-fluorophenyl)piperidin-4-yl]-4-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.279125
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4309971
• LogD (pH = 7.4): 1.497663
• Log P: 1.4986355
• 摩尔折射率: 83.2226 cm^3
• 极化性: 30.658941 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.06
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3