N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 670411
• 分子式: C20H28FN5O2
• 平均质量: 389.4670232
• 单一同位素质量: 389.22270338
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)CC1C(=O)NCCN1CCC(C)C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)C
• InChI: InChI=1S/C20H28FN5O2/c1-13(2)6-8-26-9-7-22-20(28)17(26)11-19(27)25(3)12-18-23-15-5-4-14(21)10-16(15)24-18/h4-5,10,13,17H,6-9,11-12H2,1-3H3,(H,22,28)(H,23,24)
• InChIKey: HGEOVAUVOUTCCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.069054
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7565487
• LogD (pH = 7.4): 0.97725946
• Log P: 1.3182409
• 摩尔折射率: 104.4562 cm^3
• 极化性: 41.459484 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -3.01
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7