4-{[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-one

• ChemBase编号: 420641
• 分子式: C16H21ClN2O3
• 平均质量: 324.80254
• 单一同位素质量: 324.12407022
• SMILES: c1(c(cc(cc1OCC)CN1CC(=O)NCC1)Cl)OCC=C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OCC)CN1CCNC(=O)C1
• InChI: InChI=1S/C16H21ClN2O3/c1-3-7-22-16-13(17)8-12(9-14(16)21-4-2)10-19-6-5-18-15(20)11-19/h3,8-9H,1,4-7,10-11H2,2H3,(H,18,20)
• InChIKey: VKAYIHQYQVIINK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[3-chloro-5-ethoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-one
• 别名: 4-[4-(allyloxy)-3-chloro-5-ethoxybenzyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.840786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9550357
• LogD (pH = 7.4): 2.013787
• Log P: 2.0145943
• 摩尔折射率: 87.0777 cm^3
• 极化性: 33.766354 Å^3
• 极化表面积: 50.8 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: 3.05
• LOG S: -4.17
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7