1-[5-({[2-(diethylamino)ethyl](ethyl)amino}methyl)-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 669075
• 分子式: C24H44N4O3
• 平均质量: 436.63116
• 单一同位素质量: 436.34134129
• SMILES: N1(CC(COc2c(ccc(c2)CN(CCN(CC)CC)CC)OC)O)CCN(CC1)C
• Canonical SMILES: CCN(Cc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC)CCN(CC)CC
• InChI: InChI=1S/C24H44N4O3/c1-6-26(7-2)15-16-27(8-3)18-21-9-10-23(30-5)24(17-21)31-20-22(29)19-28-13-11-25(4)12-14-28/h9-10,17,22,29H,6-8,11-16,18-20H2,1-5H3
• InChIKey: PGDDPKSDHWBXCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07876
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.2718277
• LogD (pH = 7.4): -1.1628424
• Log P: 1.9237976
• 摩尔折射率: 129.8237 cm^3
• 极化性: 50.830887 Å^3
• 极化表面积: 51.65 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.01
• LOG S: 0.3
• 极化表面积: 51.65 Å^2
• 可自由旋转的化学键: 9