N-[2-(dimethylamino)ethyl]-N-methyl-1-[(8-methylquinolin-5-yl)methyl]piperidin-4-amine

• ChemBase编号: 411464
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: c12c(c(CN3CCC(N(CCN(C)C)C)CC3)ccc2C)cccn1
• Canonical SMILES: CN(CCN(C1CCN(CC1)Cc1ccc(c2c1cccn2)C)C)C
• InChI: InChI=1S/C21H32N4/c1-17-7-8-18(20-6-5-11-22-21(17)20)16-25-12-9-19(10-13-25)24(4)15-14-23(2)3/h5-8,11,19H,9-10,12-16H2,1-4H3
• InChIKey: SOBSSSICDZZHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-1-[(8-methylquinolin-5-yl)methyl]piperidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-1-[(8-methylquinolin-5-yl)methyl]piperidin-4-amine
• 别名: N,N,N'-trimethyl-N'-{1-[(8-methylquinolin-5-yl)methyl]piperidin-4-yl}ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.838733
• LogD (pH = 7.4): -1.1034184
• Log P: 2.6311693
• 摩尔折射率: 107.0334 cm^3
• 极化性: 42.932846 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.94
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6