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

• ChemBase编号: 442706
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(nc(c[nH]1)C)C(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C20H27FN4O/c1-15-13-22-19(23-15)20(26)24(2)14-16-7-10-25(11-8-16)12-9-17-5-3-4-6-18(17)21/h3-6,13,16H,7-12,14H2,1-2H3,(H,22,23)
• InChIKey: WEHTUADOVYPZBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.249868
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6094891
• LogD (pH = 7.4): 1.1349492
• Log P: 2.3049264
• 摩尔折射率: 101.8064 cm^3
• 极化性: 38.302853 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.08
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6