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

• ChemBase编号: 427645
• 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(Cc2c(Cl)cccc2F)CCNC1=O
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)C1CCOCC1
• InChI: InChI=1S/C19H25ClFN3O3/c1-23(13-5-9-27-10-6-13)18(25)11-17-19(26)22-7-8-24(17)12-14-15(20)3-2-4-16(14)21/h2-4,13,17H,5-12H2,1H3,(H,22,26)
• InChIKey: BBELBPRSCRMXHG-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-(oxan-4-yl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-yl)acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.881531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8146921
• LogD (pH = 7.4): 0.9117349
• Log P: 0.913129
• 摩尔折射率: 101.0768 cm^3
• 极化性: 39.0761 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: -1.3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5