methyl({2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl})amine

• ChemBase编号: 286143
• 分子式: C14H29N3
• 平均质量: 239.40016
• 单一同位素质量: 239.23614794
• SMILES: N1(C2CCN(CC2)C)CCC(CC1)CCNC
• Canonical SMILES: CNCCC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C14H29N3/c1-15-8-3-13-4-11-17(12-5-13)14-6-9-16(2)10-7-14/h13-15H,3-12H2,1-2H3
• InChIKey: HSIUAGQVRUHXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl})amine
• IUPAC传统名: methyl({2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl})amine
• 别名: methyl({2-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethyl})amine

登记号

• MDL号: MFCD19410625
• PubChem SID: 180671674
• PubChem CID: 64024841

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -7.669093
• LogD (pH = 7.4): -5.2453218
• Log P: 0.6879495
• 摩尔折射率: 75.0916 cm^3
• 极化性: 29.6702 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 48 - 50°C
• 疏水性(logP): 0.316

产品相关信息

• 纯度: 95%