2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide

• ChemBase编号: 786762
• 分子式: C21H29ClFN3O3
• 平均质量: 425.9246632
• 单一同位素质量: 425.1881477
• SMILES: N1(C(CC(=O)N(CCC2CCOCC2)C)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)CCC1CCOCC1
• InChI: InChI=1S/C21H29ClFN3O3/c1-25(9-5-15-6-11-29-12-7-15)20(27)13-19-21(28)24-8-10-26(19)14-16-17(22)3-2-4-18(16)23/h2-4,15,19H,5-14H2,1H3,(H,24,28)
• InChIKey: PZCXMOJYIVAXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(oxan-4-yl)ethyl]acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.904441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6360139
• LogD (pH = 7.4): 1.7388573
• Log P: 1.7403446
• 摩尔折射率: 110.5728 cm^3
• 极化性: 42.73429 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -1.7
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7