N-[(2-methylquinolin-4-yl)methyl]cyclopentanamine dihydrochloride

• ChemBase编号: 272452
• 分子式: C16H22Cl2N2
• 平均质量: 313.26528
• 单一同位素质量: 312.11600407
• SMILES: n1c2c(c(cc1C)CNC1CCCC1)cccc2.Cl.Cl
• Canonical SMILES: Cc1cc(CNC2CCCC2)c2c(n1)cccc2.Cl.Cl
• InChI: InChI=1S/C16H20N2.2ClH/c1-12-10-13(11-17-14-6-2-3-7-14)15-8-4-5-9-16(15)18-12;;/h4-5,8-10,14,17H,2-3,6-7,11H2,1H3;2*1H
• InChIKey: NCWBMTFGEKKNGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylquinolin-4-yl)methyl]cyclopentanamine dihydrochloride
• IUPAC传统名: N-[(2-methylquinolin-4-yl)methyl]cyclopentanamine dihydrochloride
• 别名: N-[(2-methylquinolin-4-yl)methyl]cyclopentanamine dihydrochloride

登记号

• MDL号: MFCD18380690
• PubChem SID: 164328362
• PubChem CID: 54592663

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.052843213
• LogD (pH = 7.4): 0.52262956
• Log P: 3.1753213
• 摩尔折射率: 74.232 cm^3
• 极化性: 30.670628 Å^3
• 极化表面积: 24.92 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): 3.368

产品相关信息

• 纯度: 95%