2-(benzylamino)-2-phenyl(3,3,4,4,4-2H5)butan-1-ol

• ChemBase编号: 161403
• 分子式: C17H21NO
• 平均质量: 255.35474
• 单一同位素质量: 255.1623143
• SMILES: c1(CNC(c2ccccc2)(CO)CC)ccccc1
• Canonical SMILES: CCC(c1ccccc1)(NCc1ccccc1)CO
• InChI: InChI=1S/C17H21NO/c1-2-17(14-19,16-11-7-4-8-12-16)18-13-15-9-5-3-6-10-15/h3-12,18-19H,2,13-14H2,1H3
• InChIKey: YUWOWSIPHMTMCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzylamino)-2-phenyl(3,3,4,4,4-^2H₅)butan-1-ol
• IUPAC传统名: 2-(benzylamino)-2-phenyl(3,3,4,4,4-^2H₅)butan-1-ol
• 别名: N-Benzyl 1-Phenyl-1-hydroxymethyl-1-propanamine-d5; 2-Benzylamino-2-phenylbutanol-d5

登记号

• PubChem SID: 162255538
• PubChem CID: 71313767

理论计算性质

• Acid pKa: 14.683877
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.42080754
• LogD (pH = 7.4): 1.9345899
• Log P: 3.4288318
• 摩尔折射率: 79.0433 cm^3
• 极化性: 31.334139 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - B225992

Intermediate in the preparation of labelled Trimebutine metabolites.