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

• ChemBase编号: 727658
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCO)Cc1cc(F)ccc1
• Canonical SMILES: OCCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C16H22FN3O3/c17-13-4-1-3-12(9-13)11-20-7-6-19-16(23)14(20)10-15(22)18-5-2-8-21/h1,3-4,9,14,21H,2,5-8,10-11H2,(H,18,22)(H,19,23)
• InChIKey: COVRUPUGZCDRNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.453092
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0174048
• LogD (pH = 7.4): -0.51805395
• Log P: -0.5059202
• 摩尔折射率: 84.0575 cm^3
• 极化性: 32.30089 Å^3
• 极化表面积: 81.67 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: 3
• Log P: -0.9
• LOG S: -2.1
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7