4-{4-[4-(methoxymethoxy)phenyl]piperazin-1-yl}aniline

• ChemBase编号: 173015
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1c(ccc(c1)N)N1CCN(CC1)c1ccc(cc1)OCOC
• Canonical SMILES: COCOc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C18H23N3O2/c1-22-14-23-18-8-6-17(7-9-18)21-12-10-20(11-13-21)16-4-2-15(19)3-5-16/h2-9H,10-14,19H2,1H3
• InChIKey: IFIVKZYOBGPWTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(methoxymethoxy)phenyl]piperazin-1-yl}aniline
• IUPAC传统名: 4-{4-[4-(methoxymethoxy)phenyl]piperazin-1-yl}aniline
• 别名: 1-(4-Aminophenyl)-4-(4-Methoxymethyl-4-hydroxyphenyl)piperazine; 4-[4-[4-(Methoxymethoxy)phenyl]-1-piperazinyl]benzenamine

登记号

• PubChem SID: 164228925
• PubChem CID: 56593707

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3522887
• LogD (pH = 7.4): 2.8826149
• Log P: 2.8960576
• 摩尔折射率: 94.0518 cm^3
• 极化性: 35.027657 Å^3
• 极化表面积: 50.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Grey Solid

详细说明

Toronto Research Chemicals - M264340

Intermediate in the preparation of Posaconazole