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

• ChemBase编号: 779267
• 分子式: C20H19F2N3O3
• 平均质量: 387.3799664
• 单一同位素质量: 387.13944792
• SMILES: N1(C(C(=O)NCC1)c1ccc(cc1)F)C(=O)CCNC(=O)c1c(F)cccc1
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C20H19F2N3O3/c21-14-7-5-13(6-8-14)18-20(28)24-11-12-25(18)17(26)9-10-23-19(27)15-3-1-2-4-16(15)22/h1-8,18H,9-12H2,(H,23,27)(H,24,28)
• InChIKey: XGKACXOAQIONLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}benzamide
• IUPAC传统名: 2-fluoro-N-{3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}benzamide
• 别名: 2-fluoro-N-{3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.523576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3479928
• LogD (pH = 7.4): 1.3479899
• Log P: 1.3479928
• 摩尔折射率: 98.0579 cm^3
• 极化性: 36.785027 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.32
• LOG S: -4.0
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5