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

• ChemBase编号: 691640
• 分子式: C18H20F2N4O2S
• 平均质量: 394.4388064
• 单一同位素质量: 394.12750334
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(sc1)C)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)NCc1csc(n1)C
• InChI: InChI=1S/C18H20F2N4O2S/c1-11-23-13(10-27-11)8-22-17(25)7-16-18(26)21-4-5-24(16)9-12-2-3-14(19)15(20)6-12/h2-3,6,10,16H,4-5,7-9H2,1H3,(H,21,26)(H,22,25)
• InChIKey: RVHMVWRGPALFKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.404748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69821495
• LogD (pH = 7.4): 0.8523417
• Log P: 0.85472655
• 摩尔折射率: 96.8557 cm^3
• 极化性: 36.89547 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: 1.88
• LOG S: -2.35
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6