5-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]-2-methoxyphenol

• ChemBase编号: 478302
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2cc(c(cc2)OC)O)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1ccc(c(c1)O)OC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H36N2O3/c1-30-13-12-27(17-20-9-10-26(31-2)25(29)14-20)18-21-6-5-11-28(19-21)24-15-22-7-3-4-8-23(22)16-24/h3-4,7-10,14,21,24,29H,5-6,11-13,15-19H2,1-2H3
• InChIKey: UMRVEJRCPIIURT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]-2-methoxyphenol
• IUPAC传统名: 5-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]-2-methoxyphenol
• 别名: 5-{[{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.638136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0813166
• LogD (pH = 7.4): 1.217426
• Log P: 3.318692
• 摩尔折射率: 126.606 cm^3
• 极化性: 49.126682 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.17
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7