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

• ChemBase编号: 596720
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1[nH]cc(n1)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H24FN5O2/c1-13-10-22-17(23-13)12-24(2)18(26)9-16-19(27)21-7-8-25(16)11-14-3-5-15(20)6-4-14/h3-6,10,16H,7-9,11-12H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: FDLBCISWXMPDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• 别名: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.246796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0342063
• LogD (pH = 7.4): 0.12485907
• Log P: 0.15843791
• 摩尔折射率: 99.2824 cm^3
• 极化性: 37.98964 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -1.08
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6