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

• ChemBase编号: 313489
• 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(Cc2c(OCCO)cccc2)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1ccccc1OCCO)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H38N2O3/c1-31-15-13-28(21-25-10-4-5-11-27(25)32-16-14-30)19-22-7-6-12-29(20-22)26-17-23-8-2-3-9-24(23)18-26/h2-5,8-11,22,26,30H,6-7,12-21H2,1H3
• InChIKey: CVIGOFXYWKQMTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[({[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-{2-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]phenoxy}ethanol
• 别名: 2-(2-{[{[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: 15.102157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3905582
• LogD (pH = 7.4): 0.8597907
• Log P: 3.6616473
• 摩尔折射率: 130.9174 cm^3
• 极化性: 50.985565 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: -2.56
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10