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

• ChemBase编号: 712042
• 分子式: C18H21FN4O2S
• 平均质量: 376.4483432
• 单一同位素质量: 376.13692515
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(sc1)C)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCc1csc(n1)C
• InChI: InChI=1S/C18H21FN4O2S/c1-12-22-15(11-26-12)9-21-17(24)8-16-18(25)20-6-7-23(16)10-13-2-4-14(19)5-3-13/h2-5,11,16H,6-10H2,1H3,(H,20,25)(H,21,24)
• InChIKey: HZQIGFXBTZLXSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0300255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23243763
• LogD (pH = 7.4): 0.70112246
• Log P: 0.7120246
• 摩尔折射率: 96.6393 cm^3
• 极化性: 37.137577 Å^3
• 极化表面积: 74.33 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: 1.81
• LOG S: -2.03
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6