2-(piperidin-4-yloxy)pyrimidine dihydrochloride

• ChemBase编号: 76259
• 分子式: C9H15Cl2N3O
• 平均质量: 252.1409
• 单一同位素质量: 251.05921748
• SMILES: n1cccnc1OC1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)Oc1ncccn1.Cl.Cl
• InChI: InChI=1S/C9H13N3O.2ClH/c1-4-11-9(12-5-1)13-8-2-6-10-7-3-8;;/h1,4-5,8,10H,2-3,6-7H2;2*1H
• InChIKey: PSCAJDYZCMOCFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-4-yloxy)pyrimidine dihydrochloride
• IUPAC传统名: 2-(piperidin-4-yloxy)pyrimidine dihydrochloride
• 别名: 2-(piperidin-4-yloxy)pyrimidine dihydrochloride

登记号

• MDL号: MFCD03840123
• PubChem SID: 162041166
• PubChem CID: 17749789

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9927878
• LogD (pH = 7.4): -2.1483285
• Log P: 0.2146084
• 摩尔折射率: 49.2879 cm^3
• 极化性: 19.23169 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true