4-[(3-fluorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 822703
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C18H25FN4O2/c1-21-7-9-22(10-8-21)17(24)12-16-18(25)20-5-6-23(16)13-14-3-2-4-15(19)11-14/h2-4,11,16H,5-10,12-13H2,1H3,(H,20,25)
• InChIKey: FVFYHBUJUSHIIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.599262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8760723
• LogD (pH = 7.4): 0.020279115
• Log P: 0.19501777
• 摩尔折射率: 93.8466 cm^3
• 极化性: 36.12138 Å^3
• 极化表面积: 55.89 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: -0.34
• LOG S: -2.76
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4