1-[(2H5)benzyl]piperidine-4-carbaldehyde

• ChemBase编号: 161925
• 分子式: C13H17NO
• 平均质量: 203.28018
• 单一同位素质量: 203.13101417
• SMILES: c1cccc(c1)CN1CCC(CC1)C=O
• Canonical SMILES: O=CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H17NO/c15-11-13-6-8-14(9-7-13)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2
• InChIKey: SGIBOXBBPQRZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(^2H₅)benzyl]piperidine-4-carbaldehyde
• IUPAC传统名: 1-[(^2H₅)benzyl]piperidine-4-carbaldehyde
• 别名: 1-(Phenyl-d5-methyl)-4-piperidinecarboxaldehyde; 1-(Benzyl-d5)-4-formylpiperidine; 4-Formyl-1-benzyl-d5-piperidine; N-(Phenyl-d5-methyl)piperidine-4-carboxaldehyde; N-(Benzyl-d5)-4-formylpiperidine; 1-(Benzyl-d5)-4-piperidine-carboxaldehyde

登记号

• PubChem SID: 162256060
• PubChem CID: 46780783

理论计算性质

• Acid pKa: 14.913229
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.0781827
• LogD (pH = 7.4): 0.665829
• Log P: 1.829137
• 摩尔折射率: 62.0572 cm^3
• 极化性: 24.127316 Å^3
• 极化表面积: 20.31 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: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Colorless Oil