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

• ChemBase编号: 828189
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F)C
• InChI: InChI=1S/C16H22FN3O3/c1-19(7-8-21)15(22)10-14-16(23)18-5-6-20(14)11-12-3-2-4-13(17)9-12/h2-4,9,14,21H,5-8,10-11H2,1H3,(H,18,23)
• InChIKey: UPEQCUJPNBCEDW-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-methylacetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-methylacetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.463756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.88748896
• LogD (pH = 7.4): -0.3557359
• Log P: -0.34220383
• 摩尔折射率: 84.0888 cm^3
• 极化性: 32.30089 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: -1.02
• LOG S: -2.0
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6