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

• ChemBase编号: 609041
• 分子式: C27H38N2O3
• 平均质量: 438.60222
• 单一同位素质量: 438.28824309
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2ccc(cc2)OCCO)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1ccc(cc1)OCCO)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H38N2O3/c1-31-15-13-28(19-22-8-10-27(11-9-22)32-16-14-30)20-23-5-4-12-29(21-23)26-17-24-6-2-3-7-25(24)18-26/h2-3,6-11,23,26,30H,4-5,12-21H2,1H3
• InChIKey: GJIGHVWXCRSKRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9004412
• LogD (pH = 7.4): 0.5392864
• Log P: 3.6616473
• 摩尔折射率: 130.9174 cm^3
• 极化性: 50.985317 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10