2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methylphenyl)methyl]acetamide

• ChemBase编号: 709727
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(Cc1ccc(cc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccc(cc1)C)C)Cc1cccc(c1)F
• InChI: InChI=1S/C22H26FN3O2/c1-16-6-8-17(9-7-16)14-25(2)21(27)13-20-22(28)24-10-11-26(20)15-18-4-3-5-19(23)12-18/h3-9,12,20H,10-11,13-15H2,1-2H3,(H,24,28)
• InChIKey: RTUCHIOWFTWFHD-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-[(4-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methylphenyl)methyl]acetamide
• 别名: 2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(4-methylbenzyl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 3.65
• LOG S: -1.85
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 107.4503 cm^3
• 极化性: 41.12505 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.59288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.022913
• LogD (pH = 7.4): 2.571494
• Log P: 2.5857928