1-[2-methoxy-5-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 445511
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N1(CC(COc2c(ccc(c2)CN(CCc2ncccc2)C)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(CCc1ccccn1)C
• InChI: InChI=1S/C24H36N4O3/c1-26-12-14-28(15-13-26)18-22(29)19-31-24-16-20(7-8-23(24)30-3)17-27(2)11-9-21-6-4-5-10-25-21/h4-8,10,16,22,29H,9,11-15,17-19H2,1-3H3
• InChIKey: BERYRQSPPGXEHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078743
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9249744
• LogD (pH = 7.4): -0.43710163
• Log P: 1.6600145
• 摩尔折射率: 124.1917 cm^3
• 极化性: 48.710617 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: 0.57
• LOG S: -1.03
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 10