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

• ChemBase编号: 622236
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN(Cc1ccc(cn1)CC)C
• InChI: InChI=1S/C25H38N4O3/c1-5-20-6-8-22(26-15-20)17-28(3)16-21-7-9-24(31-4)14-25(21)32-19-23(30)18-29-12-10-27(2)11-13-29/h6-9,14-15,23,30H,5,10-13,16-19H2,1-4H3
• InChIKey: KAQFDVAMLIXYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[(5-ethylpyridin-2-yl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(2-{[[(5-ethyl-2-pyridinyl)methyl](methyl)amino]methyl}-5-methoxyphenoxy)-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: 1
• LogD (pH = 5.5): -1.2321097
• LogD (pH = 7.4): 1.5234214
• Log P: 2.380992
• 摩尔折射率: 129.1345 cm^3
• 极化性: 50.549107 Å^3
• 极化表面积: 61.3 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: 1.62
• LOG S: -1.24
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9