[1-(pyridin-2-yl)piperidin-3-yl]methanamine

• ChemBase编号: 310353
• 分子式: C11H17N3
• 平均质量: 191.27278
• 单一同位素质量: 191.14224756
• SMILES: N1(c2ncccc2)CC(CN)CCC1
• Canonical SMILES: NCC1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C11H17N3/c12-8-10-4-3-7-14(9-10)11-5-1-2-6-13-11/h1-2,5-6,10H,3-4,7-9,12H2
• InChIKey: MJGYATLGOQZTND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(pyridin-2-yl)piperidin-3-yl]methanamine
• IUPAC传统名: [1-(pyridin-2-yl)piperidin-3-yl]methanamine
• 别名: 1-(1-pyridin-2-ylpiperidin-3-yl)methanamine

登记号

• CAS号: 1202050-45-0
• MDL号: MFCD11040532

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7231476
• LogD (pH = 7.4): -1.2090673
• Log P: 1.1714101
• 摩尔折射率: 58.7442 cm^3
• 极化性: 22.42389 Å^3
• 极化表面积: 42.15 Å^2