4-({4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)morpholine

• ChemBase编号: 483153
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(CCN(CC1)CC)CCOc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: CCN1CCN(CC1)CCOc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C19H31N3O2/c1-2-20-7-9-21(10-8-20)13-16-24-19-5-3-18(4-6-19)17-22-11-14-23-15-12-22/h3-6H,2,7-17H2,1H3
• InChIKey: UYRMVWJCGHWJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)morpholine
• IUPAC传统名: 4-({4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)morpholine
• 别名: 4-{4-[2-(4-ethylpiperazin-1-yl)ethoxy]benzyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.308759
• LogD (pH = 7.4): 0.59629184
• Log P: 1.761043
• 摩尔折射率: 98.9562 cm^3
• 极化性: 38.763306 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.22
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7