2-[4-(7-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 786102
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nc2c(c(c1)C)ccc(c2)OC)N1CCN(CC(=O)N2CCCCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(cc2C)N1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c1-17-14-21(23-20-15-18(28-2)6-7-19(17)20)25-12-10-24(11-13-25)16-22(27)26-8-4-3-5-9-26/h6-7,14-15H,3-5,8-13,16H2,1-2H3
• InChIKey: NQCOYQBXJMRYPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(7-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[4-(7-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-1-(piperidin-1-yl)ethanone
• 别名: 7-methoxy-4-methyl-2-{4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}quinoline

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.264236
• LogD (pH = 7.4): 2.9248085
• Log P: 3.0050306
• 摩尔折射率: 112.1181 cm^3
• 极化性: 43.896217 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 2.67
• LOG S: -4.27
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4