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

• ChemBase编号: 732173
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: n1c2c(cc(c1)CNCc1c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)cccc2
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C26H34N4O3/c1-29-9-11-30(12-10-29)18-23(31)19-33-26-14-24(32-2)8-7-22(26)17-27-15-20-13-21-5-3-4-6-25(21)28-16-20/h3-8,13-14,16,23,27,31H,9-12,15,17-19H2,1-2H3
• InChIKey: AETFZSXDWXPRPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8392532
• LogD (pH = 7.4): 0.6634024
• Log P: 2.3338091
• 摩尔折射率: 130.798 cm^3
• 极化性: 52.640934 Å^3
• 极化表面积: 70.09 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.88
• 极化表面积: 70.09 Å^2
• 可自由旋转的化学键: 9