2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)-N-methylacetamide

• ChemBase编号: 468769
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F)C
• InChI: InChI=1S/C17H24FN3O3/c1-20(8-9-24-2)16(22)11-15-17(23)19-6-7-21(15)12-13-4-3-5-14(18)10-13/h3-5,10,15H,6-9,11-12H2,1-2H3,(H,19,23)
• InChIKey: VKOSRDWVSNPEAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.530667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.244362
• LogD (pH = 7.4): 0.28739244
• Log P: 0.3009227
• 摩尔折射率: 88.84 cm^3
• 极化性: 34.20065 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: -0.4
• LOG S: -2.63
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7