N-{1-[(4-fluorophenyl)methyl]-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-7-yl}acetamide

• ChemBase编号: 321505
• 分子式: C26H25FN6O2
• 平均质量: 472.5141032
• 单一同位素质量: 472.20230229
• SMILES: n1(c2c(nc1)cc(C(=O)N1CCN(c3ncccc3)CC1)cc2NC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(cn2)Cc1ccc(cc1)F)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H25FN6O2/c1-18(34)30-23-15-20(26(35)32-12-10-31(11-13-32)24-4-2-3-9-28-24)14-22-25(23)33(17-29-22)16-19-5-7-21(27)8-6-19/h2-9,14-15,17H,10-13,16H2,1H3,(H,30,34)
• InChIKey: KUYHQUXYKXOOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-fluorophenyl)methyl]-5-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1H-1,3-benzodiazol-7-yl}acetamide
• IUPAC传统名: N-{3-[(4-fluorophenyl)methyl]-6-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,3-benzodiazol-4-yl}acetamide
• 别名: N-(1-(4-fluorobenzyl)-5-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-1H-benzimidazol-7-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.445751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0541286
• LogD (pH = 7.4): 2.9580112
• Log P: 3.001083
• 摩尔折射率: 133.1342 cm^3
• 极化性: 49.847397 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -7.17
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5