N-[7-(4-acetylpiperazine-1-carbonyl)-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-5-yl]-2-methoxyacetamide

• ChemBase编号: 354724
• 分子式: C24H26FN5O4
• 平均质量: 467.4927432
• 单一同位素质量: 467.19688256
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CCN(CC1)C(=O)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H26FN5O4/c1-16(31)28-7-9-29(10-8-28)24(33)20-11-19(27-22(32)14-34-2)12-21-23(20)30(15-26-21)13-17-3-5-18(25)6-4-17/h3-6,11-12,15H,7-10,13-14H2,1-2H3,(H,27,32)
• InChIKey: RLFXBFADZMFSBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[7-(4-acetylpiperazine-1-carbonyl)-1-[(4-fluorophenyl)methyl]-1H-1,3-benzodiazol-5-yl]-2-methoxyacetamide
• IUPAC传统名: N-[7-(4-acetylpiperazine-1-carbonyl)-1-[(4-fluorophenyl)methyl]-1,3-benzodiazol-5-yl]-2-methoxyacetamide
• 别名: N-[7-[(4-acetyl-1-piperazinyl)carbonyl]-1-(4-fluorobenzyl)-1H-benzimidazol-5-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.374217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7234518
• LogD (pH = 7.4): 0.7850837
• Log P: 0.7859503
• 摩尔折射率: 125.2037 cm^3
• 极化性: 47.48474 Å^3
• 极化表面积: 96.77 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.79
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5