2-amino-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-1-one hydrochloride

• ChemBase编号: 268026
• 分子式: C11H23ClN2O2
• 平均质量: 250.76552
• 单一同位素质量: 250.14480567
• SMILES: C(=O)(N1CCC(CC1)O)C(CC(C)C)N.Cl
• Canonical SMILES: NC(C(=O)N1CCC(CC1)O)CC(C)C.Cl
• InChI: InChI=1S/C11H22N2O2.ClH/c1-8(2)7-10(12)11(15)13-5-3-9(14)4-6-13;/h8-10,14H,3-7,12H2,1-2H3;1H
• InChIKey: FXRMQCKJKJBFFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-1-one hydrochloride
• IUPAC传统名: 2-amino-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-1-one hydrochloride
• 别名: 2-amino-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-1-one hydrochloride

登记号

• MDL号: MFCD16547707
• PubChem SID: 164323936
• PubChem CID: 47003200

理论计算性质

• Acid pKa: 15.177587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0414577
• LogD (pH = 7.4): -1.4262896
• Log P: -0.36613205
• 摩尔折射率: 59.5108 cm^3
• 极化性: 23.620394 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.582

产品相关信息

• 纯度: 95%