4-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 689274
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: N1(C(C(=O)N(CC1)CC(C)C)C)C(=O)COCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)COCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C19H25FN4O3/c1-12(2)9-23-6-7-24(13(3)19(23)26)18(25)11-27-10-17-21-15-5-4-14(20)8-16(15)22-17/h4-5,8,12-13H,6-7,9-11H2,1-3H3,(H,21,22)
• InChIKey: IECIAEPKXRSBDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-{2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-{[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl}-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.262709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1563879
• LogD (pH = 7.4): 1.228417
• Log P: 1.2294773
• 摩尔折射率: 97.7485 cm^3
• 极化性: 38.80802 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 2.65
• LOG S: -4.21
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6