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

• ChemBase编号: 485354
• 分子式: C19H27ClFN3O3
• 平均质量: 399.8873832
• 单一同位素质量: 399.17249764
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC(C)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NCCCOC(C)C
• InChI: InChI=1S/C19H27ClFN3O3/c1-13(2)27-9-3-6-22-18(25)11-17-19(26)23-7-8-24(17)12-14-4-5-15(21)10-16(14)20/h4-5,10,13,17H,3,6-9,11-12H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: OXYJQQCLYLJWCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.69037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3885087
• LogD (pH = 7.4): 1.5127851
• Log P: 1.514634
• 摩尔折射率: 102.7809 cm^3
• 极化性: 39.788372 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -2.12
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8