1-{2-[3-(methoxymethoxy)piperidin-1-yl]phenyl}-3-methylbutan-1-amine

• ChemBase编号: 173805
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: c1c(c(ccc1)C(CC(C)C)N)N1CC(CCC1)OCOC
• Canonical SMILES: COCOC1CCCN(C1)c1ccccc1C(CC(C)C)N
• InChI: InChI=1S/C18H30N2O2/c1-14(2)11-17(19)16-8-4-5-9-18(16)20-10-6-7-15(12-20)22-13-21-3/h4-5,8-9,14-15,17H,6-7,10-13,19H2,1-3H3
• InChIKey: HVWGQJMMDGGTPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(methoxymethoxy)piperidin-1-yl]phenyl}-3-methylbutan-1-amine
• IUPAC传统名: 1-{2-[3-(methoxymethoxy)piperidin-1-yl]phenyl}-3-methylbutan-1-amine
• 别名: α-(2-Methylpropyl)2-[1-(3-methoxymethoxy)piperidinyl]benzenemethanamine; 3-Methyl-1-[2-(1-{3-hydroxy-3-O-methoxymethyl}piperidinyl)phenyl]butylamine(Mixture of Diastereomers)

登记号

• PubChem SID: 164229715
• PubChem CID: 71750387

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39105377
• LogD (pH = 7.4): 1.460943
• Log P: 3.3594577
• 摩尔折射率: 91.1601 cm^3
• 极化性: 35.750748 Å^3
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane,
• 外观: Pale Yellow Liquid

详细说明

Toronto Research Chemicals - M312800

Intermediate in the preparation of Repaglinide metabolites.