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

• ChemBase编号: 546600
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: N1(C(=O)CN(Cc2ccc(NC(=O)C)cc2)CC1)Cc1c(F)cccc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCN(C(=O)C1)Cc1ccccc1F
• InChI: InChI=1S/C20H22FN3O2/c1-15(25)22-18-8-6-16(7-9-18)12-23-10-11-24(20(26)14-23)13-17-4-2-3-5-19(17)21/h2-9H,10-14H2,1H3,(H,22,25)
• InChIKey: JEFWWRPLPHVLJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.361051
• LogD (pH = 7.4): 1.9501206
• Log P: 1.9663959
• 摩尔折射率: 100.0239 cm^3
• 极化性: 37.510685 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.07
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5