4-{[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]methyl}hepta-1,6-dien-4-ol

• ChemBase编号: 669299
• 分子式: C24H39N3O3
• 平均质量: 417.58476
• 单一同位素质量: 417.29914212
• SMILES: N1(CC(COc2cc(CNCC(O)(CC=C)CC=C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: C=CCC(CC=C)(CNCc1cccc(c1)OCC(CN1CCN(CC1)CC)O)O
• InChI: InChI=1S/C24H39N3O3/c1-4-10-24(29,11-5-2)20-25-17-21-8-7-9-23(16-21)30-19-22(28)18-27-14-12-26(6-3)13-15-27/h4-5,7-9,16,22,25,28-29H,1-2,6,10-15,17-20H2,3H3
• InChIKey: ZLSDRWYOSMCTET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]methyl}hepta-1,6-dien-4-ol
• IUPAC传统名: 4-{[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]methyl}hepta-1,6-dien-4-ol
• 别名: 4-[({3-[3-(4-ethyl-1-piperazinyl)-2-hydroxypropoxy]benzyl}amino)methyl]-1,6-heptadien-4-ol

理论计算性质

JChem

• Acid pKa: 13.870451
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.6129022
• LogD (pH = 7.4): -0.70975786
• Log P: 2.2994163
• 摩尔折射率: 124.237 cm^3
• 极化性: 48.770237 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.59
• LOG S: -1.4
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 13