2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-phenylcyclopropyl)acetamide

• ChemBase编号: 450711
• 分子式: C23H26FN3O3
• 平均质量: 411.4692432
• 单一同位素质量: 411.19581993
• SMILES: C1(NC(=O)CC2N(Cc3c(cc(cc3)OC)F)CCNC2=O)(CC1)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C23H26FN3O3/c1-30-18-8-7-16(19(24)13-18)15-27-12-11-25-22(29)20(27)14-21(28)26-23(9-10-23)17-5-3-2-4-6-17/h2-8,13,20H,9-12,14-15H2,1H3,(H,25,29)(H,26,28)
• InChIKey: PBPDIIDCIVLHQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-phenylcyclopropyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-phenylcyclopropyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(1-phenylcyclopropyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.910203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8825502
• LogD (pH = 7.4): 2.0772092
• Log P: 2.0803573
• 摩尔折射率: 111.0764 cm^3
• 极化性: 43.00737 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.37
• LOG S: -2.37
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6