2-(4-chlorophenyl)-2-(piperidin-1-yl)ethan-1-amine

• ChemBase编号: 307691
• 分子式: C13H19ClN2
• 平均质量: 238.75636
• 单一同位素质量: 238.1236763
• SMILES: N1(C(c2ccc(cc2)Cl)CN)CCCCC1
• Canonical SMILES: NCC(c1ccc(cc1)Cl)N1CCCCC1
• InChI: InChI=1S/C13H19ClN2/c14-12-6-4-11(5-7-12)13(10-15)16-8-2-1-3-9-16/h4-7,13H,1-3,8-10,15H2
• InChIKey: SUBRFDLWSDKKPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-2-(piperidin-1-yl)ethan-1-amine
• IUPAC传统名: 2-(4-chlorophenyl)-2-(piperidin-1-yl)ethanamine
• 别名: 2-(4-chlorophenyl)-2-piperidin-1-ylethanamine; 2-(4-chlorophenyl)-2-(1-piperidinyl)ethanamine

登记号

• CAS号: 914207-57-1
• MDL号: MFCD08667748

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.92027354
• LogD (pH = 7.4): 1.0176373
• Log P: 2.6318367
• 摩尔折射率: 69.1675 cm^3
• 极化性: 27.40679 Å^3
• 极化表面积: 29.26 Å^2