phenyl N-(4-{4-[4-(methoxymethoxy)phenyl]piperazin-1-yl}(2H4)phenyl)carbamate

• ChemBase编号: 173018
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1c(ccc(c1)NC(=O)Oc1ccccc1)N1CCN(CC1)c1ccc(cc1)OCOC
• Canonical SMILES: COCOc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)NC(=O)Oc1ccccc1
• InChI: InChI=1S/C25H27N3O4/c1-30-19-31-23-13-11-22(12-14-23)28-17-15-27(16-18-28)21-9-7-20(8-10-21)26-25(29)32-24-5-3-2-4-6-24/h2-14H,15-19H2,1H3,(H,26,29)
• InChIKey: UFJQKFGDGIVFLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: phenyl N-(4-{4-[4-(methoxymethoxy)phenyl]piperazin-1-yl}(^2H₄)phenyl)carbamate
• IUPAC传统名: phenyl N-(4-{4-[4-(methoxymethoxy)phenyl]piperazin-1-yl}(^2H₄)phenyl)carbamate
• 别名: 4-[4-(4-O-Methoxymethyl-4-hydroxyphenyl)-1-piperazinyl]phenyl]carbamic Acid-d4 Phenyl Ester

登记号

• CAS号: 1246817-73-1
• PubChem SID: 164228928
• PubChem CID: 71750101

理论计算性质

• Acid pKa: 13.4085245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.2308645
• LogD (pH = 7.4): 5.2398276
• Log P: 5.2399435
• 摩尔折射率: 125.6156 cm^3
• 极化性: 47.20872 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Dark Grey Solid

详细说明

Toronto Research Chemicals - M264352

Intermediate in the production of labelled Posaconazole.