N-benzyl-2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 353856
• 分子式: C20H21ClFN3O2
• 平均质量: 389.8510432
• 单一同位素质量: 389.13063283
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccccc1)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)NCc1ccccc1
• InChI: InChI=1S/C20H21ClFN3O2/c21-16-7-6-15(10-17(16)22)13-25-9-8-23-20(27)18(25)11-19(26)24-12-14-4-2-1-3-5-14/h1-7,10,18H,8-9,11-13H2,(H,23,27)(H,24,26)
• InChIKey: FGKHFUJWIJNREF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-benzyl-2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-benzyl-2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.820031
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.326247
• LogD (pH = 7.4): 2.4508877
• Log P: 2.45274
• 摩尔折射率: 102.3172 cm^3
• 极化性: 39.44739 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: 3.68
• LOG S: -2.68
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6