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

• ChemBase编号: 776685
• 分子式: C15H19ClFN3O3
• 平均质量: 343.7810632
• 单一同位素质量: 343.10989738
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCO)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: OCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C15H19ClFN3O3/c16-11-2-1-10(7-12(11)17)9-20-5-3-19-15(23)13(20)8-14(22)18-4-6-21/h1-2,7,13,21H,3-6,8-9H2,(H,18,22)(H,19,23)
• InChIKey: IDWZYACUUFVUOW-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-(2-hydroxyethyl)acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)acetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.652069
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.0845549
• LogD (pH = 7.4): 0.03637182
• Log P: 0.038164783
• 摩尔折射率: 83.9969 cm^3
• 极化性: 32.434364 Å^3
• 极化表面积: 81.67 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: -0.5
• LOG S: -2.59
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6