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

• ChemBase编号: 721862
• 分子式: C15H18ClFN4O3
• 平均质量: 356.7798232
• 单一同位素质量: 356.10514636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)NCC(=O)N
• InChI: InChI=1S/C15H18ClFN4O3/c16-10-2-1-9(5-11(10)17)8-21-4-3-19-15(24)12(21)6-14(23)20-7-13(18)22/h1-2,5,12H,3-4,6-8H2,(H2,18,22)(H,19,24)(H,20,23)
• InChIKey: KJEPKBBEVXXFJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.503882
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7301598
• LogD (pH = 7.4): -0.6026279
• Log P: -0.6006925
• 摩尔折射率: 85.6114 cm^3
• 极化性: 33.0629 Å^3
• 极化表面积: 104.53 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: 3
• Log P: -0.75
• LOG S: -2.47
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6