4-[(3-fluorophenyl)methyl]-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 608162
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: C(C(=O)N1CC(=O)NCC1)C1N(Cc2cc(F)ccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C17H21FN4O3/c18-13-3-1-2-12(8-13)10-21-6-5-20-17(25)14(21)9-16(24)22-7-4-19-15(23)11-22/h1-3,8,14H,4-7,9-11H2,(H,19,23)(H,20,25)
• InChIKey: DQUKRYTVBZRLLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(3-fluorobenzyl)-3-[2-oxo-2-(3-oxo-1-piperazinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.267604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4547913
• LogD (pH = 7.4): -0.94162834
• Log P: -0.92891
• 摩尔折射率: 88.631 cm^3
• 极化性: 34.036156 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -2.35
• LOG S: -1.04
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4