4-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}benzamide

• ChemBase编号: 693382
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H18FN3O2/c19-15-3-1-2-14(10-15)16-18(24)21-8-9-22(16)11-12-4-6-13(7-5-12)17(20)23/h1-7,10,16H,8-9,11H2,(H2,20,23)(H,21,24)
• InChIKey: NTPXRVPNSMJJRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0691185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.358797
• LogD (pH = 7.4): 1.5642351
• Log P: 1.5676061
• 摩尔折射率: 89.0879 cm^3
• 极化性: 33.633766 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.95
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4