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

• ChemBase编号: 587880
• 分子式: C19H23FN4O2S
• 平均质量: 390.4749232
• 单一同位素质量: 390.15257522
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1csc(n1)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H23FN4O2S/c1-13-22-16(12-27-13)11-23(2)18(25)9-17-19(26)21-7-8-24(17)10-14-3-5-15(20)6-4-14/h3-6,12,17H,7-11H2,1-2H3,(H,21,26)
• InChIKey: WSOIALLAPXZQEG-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-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.115383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42267844
• LogD (pH = 7.4): 0.92351484
• Log P: 0.9357007
• 摩尔折射率: 101.536 cm^3
• 极化性: 38.967316 Å^3
• 极化表面积: 65.54 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: 1.99
• LOG S: -1.25
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6