2-(4-phenylpiperidin-1-yl)ethan-1-amine hydrate

• ChemBase编号: 310226
• 分子式: C13H22N2O
• 平均质量: 222.32658
• 单一同位素质量: 222.17321333
• SMILES: N1(CCC(CC1)c1ccccc1)CCN.O
• Canonical SMILES: NCCN1CCC(CC1)c1ccccc1.O
• InChI: InChI=1S/C13H20N2.H2O/c14-8-11-15-9-6-13(7-10-15)12-4-2-1-3-5-12;/h1-5,13H,6-11,14H2;1H2
• InChIKey: XOVWCOIJJBNAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylpiperidin-1-yl)ethan-1-amine hydrate
• IUPAC传统名: 2-(4-phenylpiperidin-1-yl)ethanamine hydrate
• 别名: [2-(4-phenyl-1-piperidinyl)ethyl]amine hydrate

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.7845776
• LogD (pH = 7.4): -0.56072295
• Log P: 1.6643748
• 摩尔折射率: 64.7235 cm^3
• 极化性: 25.52184 Å^3
• 极化表面积: 29.26 Å^2