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

• ChemBase编号: 462153
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N1CCOCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCOCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3O3/c18-14-3-1-13(2-4-14)12-21-6-5-19-17(23)15(21)11-16(22)20-7-9-24-10-8-20/h1-4,15H,5-12H2,(H,19,23)
• InChIKey: BNKPWBAPMBRLMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.436645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3891344
• LogD (pH = 7.4): 0.116980486
• Log P: 0.12939773
• 摩尔折射率: 86.871 cm^3
• 极化性: 33.486534 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: -0.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4