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

• ChemBase编号: 723522
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: N1(CC(COc2c(cc(CN(Cc3ncccc3C)C)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN(Cc1ncccc1C)C)O
• InChI: InChI=1S/C25H38N4O3/c1-5-28-11-13-29(14-12-28)17-22(30)19-32-24-9-8-21(15-25(24)31-4)16-27(3)18-23-20(2)7-6-10-26-23/h6-10,15,22,30H,5,11-14,16-19H2,1-4H3
• InChIKey: TYUOFHZVBPEJRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078742
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9954783
• LogD (pH = 7.4): 1.1759261
• Log P: 2.2932312
• 摩尔折射率: 129.2821 cm^3
• 极化性: 50.551464 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: 1.26
• LOG S: -1.21
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9