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

• ChemBase编号: 846093
• 分子式: C16H21F2N3O3
• 平均质量: 341.3530464
• 单一同位素质量: 341.15509799
• SMILES: C(C1N(Cc2cc(c(cc2)F)F)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C16H21F2N3O3/c1-20(6-7-22)15(23)9-14-16(24)19-4-5-21(14)10-11-2-3-12(17)13(18)8-11/h2-3,8,14,22H,4-7,9-10H2,1H3,(H,19,24)
• InChIKey: DUDUYEJCKCYATE-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-hydroxyethyl)-N-methylacetamide
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-methylacetamide
• 别名: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.751088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3999177
• LogD (pH = 7.4): -0.20271175
• Log P: -0.19950189
• 摩尔折射率: 84.3052 cm^3
• 极化性: 32.060654 Å^3
• 极化表面积: 72.88 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: -1.06
• LOG S: -2.09
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6