2-fluoro-N-{3-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}benzamide

• ChemBase编号: 661478
• 分子式: C21H22FN3O3
• 平均质量: 383.4160832
• 单一同位素质量: 383.1645198
• SMILES: N1(C(=O)CN(C(=O)CCNC(=O)c2c(F)cccc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C21H22FN3O3/c1-15-6-2-5-9-18(15)25-13-12-24(14-20(25)27)19(26)10-11-23-21(28)16-7-3-4-8-17(16)22/h2-9H,10-14H2,1H3,(H,23,28)
• InChIKey: WRHDKXPABDWLFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{3-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 2-fluoro-N-{3-[4-(2-methylphenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}benzamide
• 别名: 2-fluoro-N-{3-[4-(2-methylphenyl)-3-oxo-1-piperazinyl]-3-oxopropyl}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.255993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6639173
• LogD (pH = 7.4): 1.6639168
• Log P: 1.6639174
• 摩尔折射率: 103.1991 cm^3
• 极化性: 38.7903 Å^3
• 极化表面积: 69.72 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: 1.49
• LOG S: -3.27
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5