2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-propylacetamide

• ChemBase编号: 683967
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(CCO)CCC
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F)CCO
• InChI: InChI=1S/C18H26FN3O3/c1-2-7-21(9-10-23)17(24)12-16-18(25)20-6-8-22(16)13-14-4-3-5-15(19)11-14/h3-5,11,16,23H,2,6-10,12-13H2,1H3,(H,20,25)
• InChIKey: LRODYAIAQHQBCI-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-hydroxyethyl)-N-propylacetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-propylacetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 13.584715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.031040829
• LogD (pH = 7.4): 0.5252094
• Log P: 0.53712654
• 摩尔折射率: 93.3614 cm^3
• 极化性: 35.962437 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.11
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8