N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(piperazin-1-yl)acetamide

• ChemBase编号: 426715
• 分子式: C21H23FN6O
• 平均质量: 394.4453232
• 单一同位素质量: 394.19173761
• SMILES: c1(c(nc([nH]1)CNC(=O)CN1CCNCC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: O=C(CN1CCNCC1)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C21H23FN6O/c22-16-5-3-4-15(12-16)20-21(17-6-1-2-7-24-17)27-18(26-20)13-25-19(29)14-28-10-8-23-9-11-28/h1-7,12,23H,8-11,13-14H2,(H,25,29)(H,26,27)
• InChIKey: LTVPXKNVEHYVMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(piperazin-1-yl)acetamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-2-(piperazin-1-yl)acetamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-2-piperazin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 10.914313
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9097171
• LogD (pH = 7.4): -0.38192424
• Log P: 1.1393094
• 摩尔折射率: 107.9068 cm^3
• 极化性: 44.222183 Å^3
• 极化表面积: 85.94 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: 5
• 质子供体: 3
• Log P: 3.01
• LOG S: -4.65
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 6