2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 823462
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCNC(=O)C1CC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C21H25FN4O2/c1-25(11-8-18-7-2-3-9-23-18)20(27)14-19-21(28)24-10-12-26(19)15-16-5-4-6-17(22)13-16/h2-7,9,13,19H,8,10-12,14-15H2,1H3,(H,24,28)
• InChIKey: CXGPUKRHVMKCPF-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-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.320244
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5839236
• LogD (pH = 7.4): 1.1590637
• Log P: 1.1731836
• 摩尔折射率: 104.4294 cm^3
• 极化性: 40.31954 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -1.85
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7