1-[5-methoxy-2-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 656048
• 分子式: C19H33N3O3S
• 平均质量: 383.54862
• 单一同位素质量: 383.22426293
• SMILES: c1(c(ccc(c1)OC)CNCCSC)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: CSCCNCc1ccc(cc1OCC(CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C19H33N3O3S/c1-21-7-9-22(10-8-21)14-17(23)15-25-19-12-18(24-2)5-4-16(19)13-20-6-11-26-3/h4-5,12,17,20,23H,6-11,13-15H2,1-3H3
• InChIKey: YUXUSIPNHNAQJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methoxy-2-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-methoxy-2-({[2-(methylsulfanyl)ethyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[5-methoxy-2-({[2-(methylthio)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078903
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.271668
• LogD (pH = 7.4): -0.9082063
• Log P: 1.2440504
• 摩尔折射率: 109.39 cm^3
• 极化性: 43.14771 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.65
• LOG S: -0.76
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9