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

• ChemBase编号: 665542
• 分子式: C15H18F2N4O3
• 平均质量: 340.3252264
• 单一同位素质量: 340.1346969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1c(c(F)ccc1)F
• Canonical SMILES: NC(=O)CNC(=O)CC1N(Cc2cccc(c2F)F)CCNC1=O
• InChI: InChI=1S/C15H18F2N4O3/c16-10-3-1-2-9(14(10)17)8-21-5-4-19-15(24)11(21)6-13(23)20-7-12(18)22/h1-3,11H,4-8H2,(H2,18,22)(H,19,24)(H,20,23)
• InChIKey: ARBGHUJNRUXTIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.504929
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1924579
• LogD (pH = 7.4): -1.0639869
• Log P: -1.0620352
• 摩尔折射率: 81.023 cm^3
• 极化性: 30.87589 Å^3
• 极化表面积: 104.53 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: 3
• Log P: -1.49
• LOG S: -1.72
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6