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

• ChemBase编号: 548748
• 分子式: C22H32FN5O
• 平均质量: 401.5207832
• 单一同位素质量: 401.25908889
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)n(ccn1)C
• Canonical SMILES: CN(CCN(C(=O)c1nccn1C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H32FN5O/c1-25(2)13-14-28(22(29)21-24-10-12-26(21)3)16-18-7-6-11-27(15-18)17-19-8-4-5-9-20(19)23/h4-5,8-10,12,18H,6-7,11,13-17H2,1-3H3
• InChIKey: FKZOWITUNAZEEM-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)-1-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1-methylimidazole-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-1-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.179861
• LogD (pH = 7.4): 0.34361666
• Log P: 2.1687725
• 摩尔折射率: 115.2769 cm^3
• 极化性: 43.57518 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 1.91
• LOG S: -3.76
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 8