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

• ChemBase编号: 766616
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cc(F)ccc1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCCc1cccc(c1)F
• InChI: InChI=1S/C22H26FN3O2/c1-16-5-7-18(8-6-16)15-26-12-11-25-22(28)20(26)14-21(27)24-10-9-17-3-2-4-19(23)13-17/h2-8,13,20H,9-12,14-15H2,1H3,(H,24,27)(H,25,28)
• InChIKey: XDEKKXQKPTXREI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.8679
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5339509
• LogD (pH = 7.4): 2.58903
• Log P: 2.6507778
• 摩尔折射率: 107.3086 cm^3
• 极化性: 41.127094 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.64
• LOG S: -3.0
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7