2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 604738
• 分子式: C23H24FN5O3
• 平均质量: 437.4667632
• 单一同位素质量: 437.18631787
• SMILES: n1c(oc(n1)CN(C(=O)CC1N(Cc2cc(F)ccc2)CCNC1=O)C)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C23H24FN5O3/c1-28(15-20-26-27-23(32-20)17-7-3-2-4-8-17)21(30)13-19-22(31)25-10-11-29(19)14-16-6-5-9-18(24)12-16/h2-9,12,19H,10-11,13-15H2,1H3,(H,25,31)
• InChIKey: JXOHQYRHFIFRCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.203046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71013653
• LogD (pH = 7.4): 1.1421871
• Log P: 1.1517477
• 摩尔折射率: 127.7633 cm^3
• 极化性: 44.784954 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.49
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7