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

• ChemBase编号: 785741
• 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(Cc3c(cncc3)C)C)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN(Cc1ccncc1C)C)O
• InChI: InChI=1S/C25H38N4O3/c1-5-28-10-12-29(13-11-28)18-23(30)19-32-24-7-6-21(14-25(24)31-4)16-27(3)17-22-8-9-26-15-20(22)2/h6-9,14-15,23,30H,5,10-13,16-19H2,1-4H3
• InChIKey: ZOMHTUKQFXNCRW-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-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-({methyl[(3-methylpyridin-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(4-ethyl-1-piperazinyl)-3-[2-methoxy-4-({methyl[(3-methyl-4-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): -2.9955633
• LogD (pH = 7.4): 0.544474
• Log P: 2.2117593
• 摩尔折射率: 129.8043 cm^3
• 极化性: 50.55036 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: -0.8
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9