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

• ChemBase编号: 725522
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: N1(CC(COc2c(ccc(c2)CNCc2c(OC)cccc2)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CNCc1ccccc1OC
• InChI: InChI=1S/C24H35N3O4/c1-26-10-12-27(13-11-26)17-21(28)18-31-24-14-19(8-9-23(24)30-3)15-25-16-20-6-4-5-7-22(20)29-2/h4-9,14,21,25,28H,10-13,15-18H2,1-3H3
• InChIKey: APDFSICFZBVOHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({[(2-methoxyphenyl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({[(2-methoxyphenyl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(2-methoxy-5-{[(2-methoxybenzyl)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: 2
• LogD (pH = 5.5): -3.2163918
• LogD (pH = 7.4): 0.27156946
• Log P: 2.0184832
• 摩尔折射率: 123.3399 cm^3
• 极化性: 48.516167 Å^3
• 极化表面积: 66.43 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: 0.58
• LOG S: -1.49
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 9