1-benzyl-4-[(2H10)piperidin-1-yl]piperidine-4-carbonitrile

• ChemBase编号: 161434
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: C(c1ccccc1)N1CCC(CC1)(N1CCCCC1)C#N
• Canonical SMILES: N#CC1(CCN(CC1)Cc1ccccc1)N1CCCCC1
• InChI: InChI=1S/C18H25N3/c19-16-18(21-11-5-2-6-12-21)9-13-20(14-10-18)15-17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-15H2
• InChIKey: XXZATAXHOSMHKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[(^2H₁₀)piperidin-1-yl]piperidine-4-carbonitrile
• IUPAC传统名: 1-benzyl-4-[(^2H₁₀)piperidin-1-yl]piperidine-4-carbonitrile
• 别名: 1'-(Phenylmethyl)-[1,4'-bipiperidine]-4'-carbonitrile-d10; 1'-Benzyl-1,4'-bipiperidine-4'-carbonitrile-d10

登记号

• PubChem SID: 162255569
• PubChem CID: 71313781

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.08706806
• LogD (pH = 7.4): 1.7503177
• Log P: 2.5558941
• 摩尔折射率: 87.2975 cm^3
• 极化性: 33.8933 Å^3
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: White Solid

详细说明

Toronto Research Chemicals - B232982

Labelled Piritramide intermediate.

参考文献

• van de Westeringh, C., et al.: J. Med. Chem., 7, 619 (1964)