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

• ChemBase编号: 515781
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: N1(CC(COc2c(ccc(c2)CN(Cc2cc(OC)ccc2)C)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(Cc1cccc(c1)OC)C
• InChI: InChI=1S/C25H37N3O4/c1-26-10-12-28(13-11-26)18-22(29)19-32-25-15-21(8-9-24(25)31-4)17-27(2)16-20-6-5-7-23(14-20)30-3/h5-9,14-15,22,29H,10-13,16-19H2,1-4H3
• InChIKey: YPUFZWASGDXFNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078742
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7752316
• LogD (pH = 7.4): 0.77114844
• Log P: 2.401531
• 摩尔折射率: 128.6346 cm^3
• 极化性: 50.358776 Å^3
• 极化表面积: 57.64 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: 1
• Log P: 1.66
• LOG S: -0.73
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 9