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

• ChemBase编号: 865825
• 分子式: C19H25ClFN3O3
• 平均质量: 397.8715032
• 单一同位素质量: 397.15684758
• SMILES: C(C(=O)N(C1CCOCC1)C)C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CCOCC1)C)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C19H25ClFN3O3/c1-23(14-4-8-27-9-5-14)18(25)11-17-19(26)22-6-7-24(17)12-13-2-3-15(20)16(21)10-13/h2-3,10,14,17H,4-9,11-12H2,1H3,(H,22,26)
• InChIKey: FXQPZSQWMFSPPA-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-methyl-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-yl)acetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.879389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77637225
• LogD (pH = 7.4): 0.9111028
• Log P: 0.913129
• 摩尔折射率: 101.0768 cm^3
• 极化性: 39.09435 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.35
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5