3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid hydrochloride

• ChemBase编号: 263669
• 分子式: C11H22ClNO2
• 平均质量: 235.75088
• 单一同位素质量: 235.13390663
• SMILES: N1(C(C(=O)O)C(C)C)CCC(CC1)C.Cl
• Canonical SMILES: CC1CCN(CC1)C(C(=O)O)C(C)C.Cl
• InChI: InChI=1S/C11H21NO2.ClH/c1-8(2)10(11(13)14)12-6-4-9(3)5-7-12;/h8-10H,4-7H2,1-3H3,(H,13,14);1H
• InChIKey: WYDLGTPGNHGFMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid hydrochloride
• IUPAC传统名: 3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid hydrochloride
• 别名: 3-methyl-2-(4-methylpiperidin-1-yl)butanoic acid hydrochloride

登记号

• MDL号: MFCD13196148
• PubChem SID: 164319579
• PubChem CID: 45792397

理论计算性质

• Acid pKa: 2.1089427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46908057
• LogD (pH = 7.4): -0.46902013
• Log P: -0.46897158
• 摩尔折射率: 56.2528 cm^3
• 极化性: 22.298407 Å^3
• 极化表面积: 40.54 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

• 熔点: 126 - 128°C
• 疏水性(logP): 0.938

产品相关信息

• 纯度: 95%