2-methyl-1-(piperidin-4-yl)-2,3-dihydro-1H-indole dihydrochloride

• ChemBase编号: 259320
• 分子式: C14H22Cl2N2
• 平均质量: 289.24388
• 单一同位素质量: 288.11600407
• SMILES: N1(C(Cc2c1cccc2)C)C1CCNCC1.Cl.Cl
• Canonical SMILES: CC1Cc2c(N1C1CCNCC1)cccc2.Cl.Cl
• InChI: InChI=1S/C14H20N2.2ClH/c1-11-10-12-4-2-3-5-14(12)16(11)13-6-8-15-9-7-13;;/h2-5,11,13,15H,6-10H2,1H3;2*1H
• InChIKey: YITKQSSMDHKLOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(piperidin-4-yl)-2,3-dihydro-1H-indole dihydrochloride
• IUPAC传统名: 2-methyl-1-(piperidin-4-yl)-2,3-dihydroindole dihydrochloride
• 别名: 2-methyl-1-(piperidin-4-yl)-2,3-dihydro-1H-indole dihydrochloride

登记号

• MDL号: MFCD11858012
• PubChem SID: 164315230
• PubChem CID: 42948934

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.038621
• LogD (pH = 7.4): -0.3133665
• Log P: 2.1815114
• 摩尔折射率: 68.3714 cm^3
• 极化性: 26.221874 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.603

产品相关信息

• 纯度: 95%