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

• ChemBase编号: 757287
• 分子式: C22H40N4O3
• 平均质量: 408.578
• 单一同位素质量: 408.31004116
• SMILES: N1(CCN(CC1)CCNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC)C
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCN1CCN(CC1)C)O)CC
• InChI: InChI=1S/C22H40N4O3/c1-5-25(6-2)17-20(27)18-29-21-8-7-19(15-22(21)28-4)16-23-9-10-26-13-11-24(3)12-14-26/h7-8,15,20,23,27H,5-6,9-14,16-18H2,1-4H3
• InChIKey: QQDKQTASQVNIAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079086
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -7.828238
• LogD (pH = 7.4): -3.2349906
• Log P: 1.1839417
• 摩尔折射率: 119.7804 cm^3
• 极化性: 47.14389 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: 0.94
• LOG S: 0.46
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 9