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

• ChemBase编号: 650226
• 分子式: C15H19ClFN3O2
• 平均质量: 327.7816632
• 单一同位素质量: 327.11498276
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C15H19ClFN3O2/c1-2-18-14(21)8-13-15(22)19-5-6-20(13)9-10-3-4-11(16)12(17)7-10/h3-4,7,13H,2,5-6,8-9H2,1H3,(H,18,21)(H,19,22)
• InChIKey: OMYHWHFYPSBTHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.708938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9623555
• LogD (pH = 7.4): 1.0832828
• Log P: 1.0850748
• 摩尔折射率: 82.4532 cm^3
• 极化性: 31.758114 Å^3
• 极化表面积: 61.44 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: 0.6
• LOG S: -2.1
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5