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

• ChemBase编号: 335783
• 分子式: C25H44N4O3
• 平均质量: 448.64186
• 单一同位素质量: 448.34134129
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNCCN1CCN(CC1)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCCN1CCN(CC1)C
• InChI: InChI=1S/C25H44N4O3/c1-27-14-16-28(17-15-27)13-10-26-19-22-8-9-24(31-2)25(18-22)32-21-23(30)20-29-11-6-4-3-5-7-12-29/h8-9,18,23,26,30H,3-7,10-17,19-21H2,1-2H3
• InChIKey: XURWUOIWNCGPON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079114
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -6.8464584
• LogD (pH = 7.4): -2.3407428
• Log P: 2.2098293
• 摩尔折射率: 131.6272 cm^3
• 极化性: 51.94233 Å^3
• 极化表面积: 60.44 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: 7
• 质子供体: 2
• Log P: 2.2
• LOG S: -0.56
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 10