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

• ChemBase编号: 558975
• 分子式: C19H25ClFN3O2
• 平均质量: 381.8721032
• 单一同位素质量: 381.16193296
• SMILES: N1(C(CC(=O)N(CC(=C)C)CC)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)CC(=C)C
• InChI: InChI=1S/C19H25ClFN3O2/c1-4-23(11-13(2)3)18(25)10-17-19(26)22-8-9-24(17)12-14-15(20)6-5-7-16(14)21/h5-7,17H,2,4,8-12H2,1,3H3,(H,22,26)
• InChIKey: BMRSBZCIOOURIK-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-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.989379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.179549
• LogD (pH = 7.4): 2.2818835
• Log P: 2.283362
• 摩尔折射率: 100.7946 cm^3
• 极化性: 38.811085 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.84
• LOG S: -1.42
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6