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

• ChemBase编号: 439104
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: c1(c(ccc(c1)OC)CNCCN(C)C)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCCN(C)C
• InChI: InChI=1S/C20H36N4O3/c1-22(2)8-7-21-14-17-5-6-19(26-4)13-20(17)27-16-18(25)15-24-11-9-23(3)10-12-24/h5-6,13,18,21,25H,7-12,14-16H2,1-4H3
• InChIKey: NDGWYCRUGIOJIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078904
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.300999
• LogD (pH = 7.4): -1.9172624
• Log P: 0.4703258
• 摩尔折射率: 110.2832 cm^3
• 极化性: 43.456627 Å^3
• 极化表面积: 60.44 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: 0.23
• LOG S: 1.02
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 9