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

• ChemBase编号: 475394
• 分子式: C20H27ClFN3O3
• 平均质量: 411.8980832
• 单一同位素质量: 411.17249764
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CC1CCOCC1)C)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C20H27ClFN3O3/c1-24(12-14-4-8-28-9-5-14)19(26)11-18-20(27)23-6-7-25(18)13-15-2-3-16(21)17(22)10-15/h2-3,10,14,18H,4-9,11-13H2,1H3,(H,23,27)
• InChIKey: SFMMUPZSUGWDNI-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-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-ylmethyl)acetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.942843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.22922
• LogD (pH = 7.4): 1.3715699
• Log P: 1.3737297
• 摩尔折射率: 105.8948 cm^3
• 极化性: 40.922863 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.39
• LOG S: -1.08
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6