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

• ChemBase编号: 773029
• 分子式: C25H44N4O3
• 平均质量: 448.64186
• 单一同位素质量: 448.34134129
• SMILES: N1(CC(COc2c(ccc(c2)CNCC2(N(C)C)CCCCC2)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CNCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C25H44N4O3/c1-27(2)25(10-6-5-7-11-25)20-26-17-21-8-9-23(31-4)24(16-21)32-19-22(30)18-29-14-12-28(3)13-15-29/h8-9,16,22,26,30H,5-7,10-15,17-20H2,1-4H3
• InChIKey: HCCSTPPAQIZMQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07877
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.219643
• LogD (pH = 7.4): -1.0458016
• Log P: 2.193365
• 摩尔折射率: 131.187 cm^3
• 极化性: 51.94233 Å^3
• 极化表面积: 60.44 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: 2
• Log P: 1.9
• LOG S: -0.68
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 9