4-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]-2,6-dimethylphenol

• ChemBase编号: 546571
• 分子式: C27H38N2O2
• 平均质量: 422.60282
• 单一同位素质量: 422.29332847
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2cc(c(c(c2)C)O)C)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1cc(C)c(c(c1)C)O)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H38N2O2/c1-20-13-23(14-21(2)27(20)30)18-28(11-12-31-3)17-22-7-6-10-29(19-22)26-15-24-8-4-5-9-25(24)16-26/h4-5,8-9,13-14,22,26,30H,6-7,10-12,15-19H2,1-3H3
• InChIKey: OSNPVLPJEYWHCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]-2,6-dimethylphenol
• IUPAC传统名: 4-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]-2,6-dimethylphenol
• 别名: 4-{[{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.527486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4276989
• LogD (pH = 7.4): 2.035047
• Log P: 4.6119084
• 摩尔折射率: 130.2252 cm^3
• 极化性: 50.160503 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.59
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7