3-(piperidin-3-ylmethyl)pyridine dihydrochloride

• ChemBase编号: 76412
• 分子式: C11H18Cl2N2
• 平均质量: 249.18002
• 单一同位素质量: 248.08470395
• SMILES: N1CC(Cc2cccnc2)CCC1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)Cc1cccnc1.Cl.Cl
• InChI: InChI=1S/C11H16N2.2ClH/c1-3-10(8-12-5-1)7-11-4-2-6-13-9-11;;/h1,3,5,8,11,13H,2,4,6-7,9H2;2*1H
• InChIKey: CWRIVWTUKKQUIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-3-ylmethyl)pyridine dihydrochloride
• IUPAC传统名: 3-(piperidin-3-ylmethyl)pyridine dihydrochloride
• 别名: 3-[(Pyridin-3-yl)methyl]piperidine dihydrochloride; 3-[(Piperidin-3-yl)methyl]pyridine dihydrochloride

登记号

• MDL号: MFCD04117751
• PubChem SID: 162041317
• PubChem CID: 17749770

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.087428
• LogD (pH = 7.4): -1.2641102
• Log P: 1.3831607
• 摩尔折射率: 53.8461 cm^3
• 极化性: 21.220058 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon