methyl 2-(1-{[(3-fluorophenyl)carbamoyl]carbonyl}-3-oxopiperazin-2-yl)acetate

• ChemBase编号: 650524
• 分子式: C15H16FN3O5
• 平均质量: 337.3030432
• 单一同位素质量: 337.10739885
• SMILES: N1(C(=O)C(=O)Nc2cc(F)ccc2)C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C15H16FN3O5/c1-24-12(20)8-11-13(21)17-5-6-19(11)15(23)14(22)18-10-4-2-3-9(16)7-10/h2-4,7,11H,5-6,8H2,1H3,(H,17,21)(H,18,22)
• InChIKey: JQMXFUIMFVMBFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[(3-fluorophenyl)carbamoyl]carbonyl}-3-oxopiperazin-2-yl)acetate
• IUPAC传统名: methyl 2-(1-{[(3-fluorophenyl)carbamoyl]carbonyl}-3-oxopiperazin-2-yl)acetate
• 别名: methyl {1-[[(3-fluorophenyl)amino](oxo)acetyl]-3-oxopiperazin-2-yl}acetate

理论计算性质

JChem

• Acid pKa: 10.962689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25030142
• LogD (pH = 7.4): -0.25041288
• Log P: -0.25030002
• 摩尔折射率: 80.6808 cm^3
• 极化性: 30.461737 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.02
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 5