N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1H-imidazole-5-carboxamide

• ChemBase编号: 776035
• 分子式: C21H30FN5O
• 平均质量: 387.4942032
• 单一同位素质量: 387.24343883
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)[nH]cnc1
• Canonical SMILES: CN(CCN(C(=O)c1cnc[nH]1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C21H30FN5O/c1-25(2)10-11-27(21(28)20-12-23-16-24-20)14-17-6-5-9-26(13-17)15-18-7-3-4-8-19(18)22/h3-4,7-8,12,16-17H,5-6,9-11,13-15H2,1-2H3,(H,23,24)
• InChIKey: QUVPROYLDXPCPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0039635
• LogD (pH = 7.4): -0.36059576
• Log P: 1.2123744
• 摩尔折射率: 110.7805 cm^3
• 极化性: 41.811897 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.27
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 8