N,N-diethyl-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 602247
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC)CC
• InChI: InChI=1S/C18H26FN3O3/c1-4-21(5-2)17(23)11-16-18(24)20-8-9-22(16)12-13-6-7-14(25-3)10-15(13)19/h6-7,10,16H,4-5,8-9,11-12H2,1-3H3,(H,20,24)
• InChIKey: YOUGCXANCBSYRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N,N-diethyl-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N,N-diethyl-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.335437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6662593
• LogD (pH = 7.4): 0.89987415
• Log P: 0.9038428
• 摩尔折射率: 93.7569 cm^3
• 极化性: 36.01608 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.32
• LOG S: -3.35
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7