3-chloro-N-(piperidin-3-ylmethyl)pyridine-4-carboxamide dihydrochloride

• ChemBase编号: 242318
• 分子式: C12H18Cl3N3O
• 平均质量: 326.64982
• 单一同位素质量: 325.05154525
• SMILES: c1(C(=O)NCC2CNCCC2)c(Cl)cncc1.Cl.Cl
• Canonical SMILES: O=C(c1ccncc1Cl)NCC1CCCNC1.Cl.Cl
• InChI: InChI=1S/C12H16ClN3O.2ClH/c13-11-8-15-5-3-10(11)12(17)16-7-9-2-1-4-14-6-9;;/h3,5,8-9,14H,1-2,4,6-7H2,(H,16,17);2*1H
• InChIKey: RVSNEKWYIGROBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(piperidin-3-ylmethyl)pyridine-4-carboxamide dihydrochloride
• IUPAC传统名: 3-chloro-N-(piperidin-3-ylmethyl)pyridine-4-carboxamide dihydrochloride
• 别名: 3-chloro-N-(piperidin-3-ylmethyl)pyridine-4-carboxamide dihydrochloride

登记号

• MDL号: MFCD22566026
• PubChem SID: 164298228
• PubChem CID: 71756990

理论计算性质

• Acid pKa: 12.8990345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6481435
• LogD (pH = 7.4): -2.1033318
• Log P: 0.5798501
• 摩尔折射率: 67.5566 cm^3
• 极化性: 26.030897 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.301

产品相关信息

• 纯度: 95%