1-(2-{[(adamantan-1-yl)amino]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 757070
• 分子式: C26H41N3O3
• 平均质量: 443.62204
• 单一同位素质量: 443.31479219
• SMILES: C12(NCc3c(cc(cc3)OC)OCC(CN3CCN(CC3)C)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C26H41N3O3/c1-28-5-7-29(8-6-28)17-23(30)18-32-25-12-24(31-2)4-3-22(25)16-27-26-13-19-9-20(14-26)11-21(10-19)15-26/h3-4,12,19-21,23,27,30H,5-11,13-18H2,1-2H3
• InChIKey: ARAJWOQHCJQICH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(adamantan-1-yl)amino]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-{2-[(adamantan-1-ylamino)methyl]-5-methoxyphenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-{2-[(1-adamantylamino)methyl]-5-methoxyphenoxy}-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.0789175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.228935
• LogD (pH = 7.4): -0.47942278
• Log P: 2.5430877
• 摩尔折射率: 127.8809 cm^3
• 极化性: 50.795444 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.51
• LOG S: -1.77
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 8