(furan-2-ylmethyl)[3-(4-methylpiperazin-1-yl)propyl]amine

• ChemBase编号: 122980
• 分子式: C13H23N3O
• 平均质量: 237.34122
• 单一同位素质量: 237.18411237
• SMILES: N1(CCN(CC1)C)CCCNCc1occc1
• Canonical SMILES: CN1CCN(CC1)CCCNCc1ccco1
• InChI: InChI=1S/C13H23N3O/c1-15-7-9-16(10-8-15)6-3-5-14-12-13-4-2-11-17-13/h2,4,11,14H,3,5-10,12H2,1H3
• InChIKey: KUQJAVXUDNIBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)[3-(4-methylpiperazin-1-yl)propyl]amine
• IUPAC传统名: (furan-2-ylmethyl)[3-(4-methylpiperazin-1-yl)propyl]amine
• 别名: N-(furan-2-ylmethyl)-3-(4-methylpiperazin-1-yl)propan-1-amine

登记号

• PubChem SID: 162217333
• PubChem CID: 28284432

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.968637
• LogD (pH = 7.4): -1.6213684
• Log P: 0.51756513
• 摩尔折射率: 70.6315 cm^3
• 极化性: 27.617813 Å^3
• 极化表面积: 31.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true