N-methyl-4-(pyrrolidin-3-yloxy)pyridine-2-carboxamide dihydrochloride

• ChemBase编号: 273554
• 分子式: C11H17Cl2N3O2
• 平均质量: 294.17758
• 单一同位素质量: 293.06978216
• SMILES: C(=O)(c1cc(OC2CCNC2)ccn1)NC.Cl.Cl
• Canonical SMILES: CNC(=O)c1nccc(c1)OC1CNCC1.Cl.Cl
• InChI: InChI=1S/C11H15N3O2.2ClH/c1-12-11(15)10-6-8(3-5-14-10)16-9-2-4-13-7-9;;/h3,5-6,9,13H,2,4,7H2,1H3,(H,12,15);2*1H
• InChIKey: JIZANNIHEZCNIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(pyrrolidin-3-yloxy)pyridine-2-carboxamide dihydrochloride
• IUPAC传统名: N-methyl-4-(pyrrolidin-3-yloxy)pyridine-2-carboxamide dihydrochloride
• 别名: N-methyl-4-(pyrrolidin-3-yloxy)pyridine-2-carboxamide dihydrochloride

登记号

• MDL号: MFCD18785508
• PubChem SID: 164329464
• PubChem CID: 54592873

理论计算性质

• Acid pKa: 14.051707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5876014
• LogD (pH = 7.4): -3.068309
• Log P: -0.35813275
• 摩尔折射率: 59.2584 cm^3
• 极化性: 22.966944 Å^3
• 极化表面积: 63.25 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

• 熔点: 221 - 223°C
• 疏水性(logP): 0.464

产品相关信息

• 纯度: 95%