1-[4-({[3-(dimethylamino)-2,2-dimethylpropyl]amino}methyl)-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 377897
• 分子式: C24H44N4O3
• 平均质量: 436.63116
• 单一同位素质量: 436.34134129
• SMILES: N1(CC(COc2c(cc(cc2)CNCC(CN(C)C)(C)C)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNCC(CN(C)C)(C)C)O
• InChI: InChI=1S/C24H44N4O3/c1-7-27-10-12-28(13-11-27)16-21(29)17-31-22-9-8-20(14-23(22)30-6)15-25-18-24(2,3)19-26(4)5/h8-9,14,21,25,29H,7,10-13,15-19H2,1-6H3
• InChIKey: SYEAIZDORIKCRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078779
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -6.244435
• LogD (pH = 7.4): -2.0283484
• Log P: 1.8587686
• 摩尔折射率: 128.6565 cm^3
• 极化性: 50.830917 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.53
• LOG S: -0.17
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 10