methyl 2-methyl-3-(piperidin-1-yl)propanoate hydrochloride

• ChemBase编号: 107936
• 分子式: C10H20ClNO2
• 平均质量: 221.7243
• 单一同位素质量: 221.11825657
• SMILES: Cl.COC(=O)C(C)CN1CCCCC1
• Canonical SMILES: COC(=O)C(CN1CCCCC1)C.Cl
• InChI: InChI=1S/C10H19NO2.ClH/c1-9(10(12)13-2)8-11-6-4-3-5-7-11;/h9H,3-8H2,1-2H3;1H
• InChIKey: BRLMJFOVAVVDEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-3-(piperidin-1-yl)propanoate hydrochloride
• IUPAC传统名: methyl 2-methyl-3-(piperidin-1-yl)propanoate hydrochloride
• 别名: METHYL β-N-PIPERIDINOISOBUTYRATE HYDROCHLORIDE

登记号

• PubChem SID: 162105742
• PubChem CID: 3084430

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.9019631
• LogD (pH = 7.4): -0.5164597
• Log P: 1.444412
• 摩尔折射率: 52.2577 cm^3
• 极化性: 20.710838 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05205514

MP Biomedicals Rare Chemical collection