1-(diethylamino)-3-(2-methoxy-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}phenoxy)propan-2-ol

• ChemBase编号: 832538
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N1(c2ccncc2)CCN(Cc2cc(OCC(CN(CC)CC)O)c(cc2)OC)CC1
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN1CCN(CC1)c1ccncc1)O)CC
• InChI: InChI=1S/C24H36N4O3/c1-4-26(5-2)18-22(29)19-31-24-16-20(6-7-23(24)30-3)17-27-12-14-28(15-13-27)21-8-10-25-11-9-21/h6-11,16,22,29H,4-5,12-15,17-19H2,1-3H3
• InChIKey: SQXPEUBSWGLYFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-(2-methoxy-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-(2-methoxy-5-{[4-(pyridin-4-yl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
• 别名: 1-(diethylamino)-3-(2-methoxy-5-{[4-(4-pyridinyl)-1-piperazinyl]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.0790825
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6835587
• LogD (pH = 7.4): -0.6459896
• Log P: 2.221793
• 摩尔折射率: 125.3976 cm^3
• 极化性: 48.394165 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: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.2
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 7