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

• ChemBase编号: 558826
• 分子式: C23H38N2O2
• 平均质量: 374.56002
• 单一同位素质量: 374.29332847
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(CC(CO)(C)C)CCOC)CCC1
• Canonical SMILES: COCCN(CC(CO)(C)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H38N2O2/c1-23(2,18-26)17-24(11-12-27-3)15-19-7-6-10-25(16-19)22-13-20-8-4-5-9-21(20)14-22/h4-5,8-9,19,22,26H,6-7,10-18H2,1-3H3
• InChIKey: HKNWSSTUKMGZKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.088298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7684278
• LogD (pH = 7.4): -0.31120536
• Log P: 3.1264803
• 摩尔折射率: 113.4663 cm^3
• 极化性: 44.404076 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -2.61
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8