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

• ChemBase编号: 449991
• 分子式: C25H37N3O2
• 平均质量: 411.58018
• 单一同位素质量: 411.28857744
• SMILES: N1(CC(COc2cc(CN(Cc3ccc(cc3)C)C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(Cc1ccc(cc1)C)C)O
• InChI: InChI=1S/C25H37N3O2/c1-4-27-12-14-28(15-13-27)19-24(29)20-30-25-7-5-6-23(16-25)18-26(3)17-22-10-8-21(2)9-11-22/h5-11,16,24,29H,4,12-15,17-20H2,1-3H3
• InChIKey: GBNJHYIUYNAYBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1131938
• LogD (pH = 7.4): 1.3884243
• Log P: 3.587103
• 摩尔折射率: 125.498 cm^3
• 极化性: 48.963108 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -1.83
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 9