4-[(3-fluorophenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 401903
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCOCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCOCC1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H22FN3O3/c18-14-3-1-2-13(10-14)12-21-5-4-19-17(23)15(21)11-16(22)20-6-8-24-9-7-20/h1-3,10,15H,4-9,11-12H2,(H,19,23)
• InChIKey: LOQKJIPKHDGWGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• 别名: 4-(3-fluorobenzyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.436706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37668854
• LogD (pH = 7.4): 0.11747728
• Log P: 0.12939773
• 摩尔折射率: 86.871 cm^3
• 极化性: 33.48652 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.51
• LOG S: -0.2
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4