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

• ChemBase编号: 775286
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)Cc1cc(OCC(=O)N)ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C19H20FN3O3/c20-15-5-2-4-14(10-15)18-19(25)22-7-8-23(18)11-13-3-1-6-16(9-13)26-12-17(21)24/h1-6,9-10,18H,7-8,11-12H2,(H2,21,24)(H,22,25)
• InChIKey: LSMNAPPINHLLFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.232412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0367942
• LogD (pH = 7.4): 1.2272702
• Log P: 1.2303351
• 摩尔折射率: 94.3795 cm^3
• 极化性: 36.384624 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.18
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6