2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 674570
• 分子式: C19H23ClFN3O2
• 平均质量: 379.8562232
• 单一同位素质量: 379.14628289
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)CC=C
• InChI: InChI=1S/C19H23ClFN3O2/c1-3-8-23(9-4-2)18(25)12-17-19(26)22-7-10-24(17)13-14-5-6-15(21)11-16(14)20/h3-6,11,17H,1-2,7-10,12-13H2,(H,22,26)
• InChIKey: ONRMTLQJINLVSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.957823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2596836
• LogD (pH = 7.4): 2.412101
• Log P: 2.4144425
• 摩尔折射率: 100.9267 cm^3
• 极化性: 38.56439 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -1.44
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8