1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 523781
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2nc(ccc2)C)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNCCc1cccc(n1)C)O
• InChI: InChI=1S/C25H38N4O3/c1-4-28-12-14-29(15-13-28)18-23(30)19-32-24-9-8-21(16-25(24)31-3)17-26-11-10-22-7-5-6-20(2)27-22/h5-9,16,23,26,30H,4,10-15,17-19H2,1-3H3
• InChIKey: FAMMVDSZCBWDDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-({[2-(6-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(4-ethyl-1-piperazinyl)-3-[2-methoxy-4-({[2-(6-methyl-2-pyridinyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.07875
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.1677284
• LogD (pH = 7.4): -1.1240575
• Log P: 1.7651447
• 摩尔折射率: 128.2371 cm^3
• 极化性: 50.47654 Å^3
• 极化表面积: 70.09 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.29
• 极化表面积: 70.09 Å^2
• 可自由旋转的化学键: 10