{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amine dihydrochloride

• ChemBase编号: 15838
• 分子式: C18H30Cl2N2O
• 平均质量: 361.3496
• 单一同位素质量: 360.17351895
• SMILES: C1C(CN(CC1)C1Cc2c(C1)cccc2)CNCCOC.Cl.Cl
• Canonical SMILES: COCCNCC1CCCN(C1)C1Cc2c(C1)cccc2.Cl.Cl
• InChI: InChI=1S/C18H28N2O.2ClH/c1-21-10-8-19-13-15-5-4-9-20(14-15)18-11-16-6-2-3-7-17(16)12-18;;/h2-3,6-7,15,18-19H,4-5,8-14H2,1H3;2*1H
• InChIKey: KJXGSNGFAQTSMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amine dihydrochloride
• IUPAC传统名: {[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amine dihydrochloride
• 别名: N-{[1-(2,3-Dihydro-1H-inden-2-yl)piperidin-3-yl]-methyl}-2-methoxyethanamine dihydrochloride

登记号

• MDL号: MFCD06800574
• PubChem SID: 160979145
• PubChem CID: 45075083

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4850957
• LogD (pH = 7.4): -1.2215312
• Log P: 2.4018996
• 摩尔折射率: 88.2546 cm^3
• 极化性: 34.584457 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false