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

• ChemBase编号: 707451
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: C1(NC(=O)CC2N(Cc3cc(F)ccc3)CCNC2=O)(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C22H24FN3O2/c23-18-8-4-5-16(13-18)15-26-12-11-24-21(28)19(26)14-20(27)25-22(9-10-22)17-6-2-1-3-7-17/h1-8,13,19H,9-12,14-15H2,(H,24,28)(H,25,27)
• InChIKey: CNSDMNJXNAAIAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.130294
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7974926
• LogD (pH = 7.4): 2.2285116
• Log P: 2.2380285
• 摩尔折射率: 104.6132 cm^3
• 极化性: 40.476303 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -2.96
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6