2-[4-(aminomethyl)piperidin-1-yl]-1-phenylethan-1-ol dihydrochloride

• ChemBase编号: 273505
• 分子式: C14H24Cl2N2O
• 平均质量: 307.25916
• 单一同位素质量: 306.12656876
• SMILES: N1(CC(c2ccccc2)O)CCC(CC1)CN.Cl.Cl
• Canonical SMILES: NCC1CCN(CC1)CC(c1ccccc1)O.Cl.Cl
• InChI: InChI=1S/C14H22N2O.2ClH/c15-10-12-6-8-16(9-7-12)11-14(17)13-4-2-1-3-5-13;;/h1-5,12,14,17H,6-11,15H2;2*1H
• InChIKey: SDXARLOHULOLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(aminomethyl)piperidin-1-yl]-1-phenylethan-1-ol dihydrochloride
• IUPAC传统名: 2-[4-(aminomethyl)piperidin-1-yl]-1-phenylethanol dihydrochloride
• 别名: 2-[4-(aminomethyl)piperidin-1-yl]-1-phenylethan-1-ol dihydrochloride

登记号

• MDL号: MFCD18785496
• PubChem SID: 164329415
• PubChem CID: 54592861

理论计算性质

• Acid pKa: 14.111754
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -5.3286457
• LogD (pH = 7.4): -3.3875544
• Log P: 0.95608616
• 摩尔折射率: 70.763 cm^3
• 极化性: 28.020056 Å^3
• 极化表面积: 49.49 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

• 疏水性(logP): 0.886

产品相关信息

• 纯度: 95%