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

• ChemBase编号: 785463
• 分子式: C24H43N3O3
• 平均质量: 421.61652
• 单一同位素质量: 421.33044225
• SMILES: N(CC(COc1c(cc(cc1)CNCC1(N(C)C)CCCCC1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCC2(CCCCC2)N(C)C)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C24H43N3O3/c1-19(2)27(5)16-21(28)17-30-22-11-10-20(14-23(22)29-6)15-25-18-24(26(3)4)12-8-7-9-13-24/h10-11,14,19,21,25,28H,7-9,12-13,15-18H2,1-6H3
• InChIKey: JRGGWRMSDAYBCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079134
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.045083
• LogD (pH = 7.4): -1.1916083
• Log P: 3.1196284
• 摩尔折射率: 124.3043 cm^3
• 极化性: 49.305782 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.68
• LOG S: -1.85
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9