N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 507369
• 分子式: C17H24FN3O5
• 平均质量: 369.3879632
• 单一同位素质量: 369.1699991
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(CO)CO)Cc1ccc(F)cc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)F)(CO)CO
• InChI: InChI=1S/C17H24FN3O5/c18-13-3-1-12(2-4-13)8-21-6-5-19-16(26)14(21)7-15(25)20-17(9-22,10-23)11-24/h1-4,14,22-24H,5-11H2,(H,19,26)(H,20,25)
• InChIKey: RXYYWHPLKOUNGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.814662
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -2.405869
• LogD (pH = 7.4): -1.9721775
• Log P: -1.9625481
• 摩尔折射率: 91.3365 cm^3
• 极化性: 35.471333 Å^3
• 极化表面积: 122.13 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: 6
• 质子供体: 5
• Log P: -1.13
• LOG S: -2.24
• 极化表面积: 122.13 Å^2
• 可自由旋转的化学键: 8