2-[3-(methoxymethoxy)piperidin-1-yl]benzonitrile

• ChemBase编号: 165130
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: c1c(c(ccc1)C#N)N1CC(CCC1)OCOC
• Canonical SMILES: COCOC1CCCN(C1)c1ccccc1C#N
• InChI: InChI=1S/C14H18N2O2/c1-17-11-18-13-6-4-8-16(10-13)14-7-3-2-5-12(14)9-15/h2-3,5,7,13H,4,6,8,10-11H2,1H3
• InChIKey: MDNALMVRBCICGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(methoxymethoxy)piperidin-1-yl]benzonitrile
• IUPAC传统名: 2-[3-(methoxymethoxy)piperidin-1-yl]benzonitrile
• 别名: 1-[2-(Cyano)phenyl]-3-hydroxy-3-O-methoxymethyl-piperidine; 2-[3-(Methoxymethoxy)piperidinyl]benzonitrile; rac-1-[2-(Cyano)phenyl]-3-O-methoxymethyl-3-piperidinol

登记号

• PubChem SID: 162259263
• PubChem CID: 71315050

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4190962
• LogD (pH = 7.4): 2.4191003
• Log P: 2.4191003
• 摩尔折射率: 70.3159 cm^3
• 极化性: 26.845388 Å^3
• 极化表面积: 45.49 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

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

详细说明

Toronto Research Chemicals - C982140

Intermediate in the preparation of Repaglinide metabolites.