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

• ChemBase编号: 563840
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: c1(CN2CCSCC2)c(OCCN2CCN(CC2)CC)cccc1
• Canonical SMILES: CCN1CCN(CC1)CCOc1ccccc1CN1CCSCC1
• InChI: InChI=1S/C19H31N3OS/c1-2-20-7-9-21(10-8-20)11-14-23-19-6-4-3-5-18(19)17-22-12-15-24-16-13-22/h3-6H,2,7-17H2,1H3
• InChIKey: LDLVSFVHFCJVIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5740626
• LogD (pH = 7.4): 0.8617604
• Log P: 2.340702
• 摩尔折射率: 105.2418 cm^3
• 极化性: 41.146935 Å^3
• 极化表面积: 18.95 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: 0
• Log P: 1.7
• LOG S: -2.19
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7