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

• ChemBase编号: 351904
• 分子式: C15H20FN3O3
• 平均质量: 309.3360032
• 单一同位素质量: 309.14886974
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCO)Cc1cc(F)ccc1
• Canonical SMILES: OCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C15H20FN3O3/c16-12-3-1-2-11(8-12)10-19-6-4-18-15(22)13(19)9-14(21)17-5-7-20/h1-3,8,13,20H,4-7,9-10H2,(H,17,21)(H,18,22)
• InChIKey: ALXMXRZDRVMIFC-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)acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.379914
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0773648
• LogD (pH = 7.4): -0.57801586
• Log P: -0.5658799
• 摩尔折射率: 79.1921 cm^3
• 极化性: 30.472498 Å^3
• 极化表面积: 81.67 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: 3
• Log P: -1.21
• LOG S: -1.73
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6