N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(1H-imidazol-4-yl)-N-methylacetamide

• ChemBase编号: 673254
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: C(=O)(Cc1nc[nH]c1)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1F)C)Cc1c[nH]cn1
• InChI: InChI=1S/C20H27FN4O/c1-24(20(26)11-18-12-22-15-23-18)13-16-5-4-9-25(14-16)10-8-17-6-2-3-7-19(17)21/h2-3,6-7,12,15-16H,4-5,8-11,13-14H2,1H3,(H,22,23)
• InChIKey: ZCTPIFQAEQJEQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(1H-imidazol-4-yl)-N-methylacetamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(1H-imidazol-4-yl)-N-methylacetamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(1H-imidazol-4-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.998741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5022864
• LogD (pH = 7.4): 0.8972408
• Log P: 2.2035837
• 摩尔折射率: 101.3183 cm^3
• 极化性: 38.579037 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.03
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7