benzyl N-(piperidin-4-yl)carbamate hydrochloride

• ChemBase编号: 161688
• 分子式: C13H19ClN2O2
• 平均质量: 270.75516
• 单一同位素质量: 270.11350554
• SMILES: C1C(CCNC1)NC(=O)OCc1ccccc1.Cl
• Canonical SMILES: O=C(NC1CCNCC1)OCc1ccccc1.Cl
• InChI: InChI=1S/C13H18N2O2.ClH/c16-13(15-12-6-8-14-9-7-12)17-10-11-4-2-1-3-5-11;/h1-5,12,14H,6-10H2,(H,15,16);1H
• InChIKey: PRLHASMXVOZART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-(piperidin-4-yl)carbamate hydrochloride
• IUPAC传统名: benzyl N-(piperidin-4-yl)carbamate hydrochloride
• 别名: 4-Cbz-aminopiperidine Hydrochloride; 4-Piperidinyl-carbamic Acid Phenylmethyl Ester Hydrochloride; 4-Piperidinyl-carbamic Acid Benzyl Ester Hydrochloride; Benzyl Piperidin-4-ylcarbamate Hydrochloride; 4-[(Carbobenzyloxy)amino]piperidine Hydrochloride; 4-Benzyloxycarbonylaminopiperidine Hydrochloride

登记号

• CAS号: 207296-89-7
• PubChem SID: 162255823
• PubChem CID: 45072219

理论计算性质

• Acid pKa: 15.076431
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.0392873
• LogD (pH = 7.4): -1.3548914
• Log P: 1.1809102
• 摩尔折射率: 65.7552 cm^3
• 极化性: 25.9112 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White Solid

详细说明

Toronto Research Chemicals - B285870

Intermediate used in the preparation of certain antibiotics, p-38 kinase inhibitors, and serotonin antagonists.