2-[1-(1-methylpiperidin-4-yl)-4-(2-methylquinolin-4-yl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 788720
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(c2c3c(nc(c2)C)cccc3)CC(N(CC1)C1CCN(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C22H32N4O/c1-17-15-22(20-5-3-4-6-21(20)23-17)25-12-13-26(19(16-25)9-14-27)18-7-10-24(2)11-8-18/h3-6,15,18-19,27H,7-14,16H2,1-2H3
• InChIKey: QAKZXYRYTDHNSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-(2-methylquinolin-4-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-4-(2-methylquinolin-4-yl)piperazin-2-yl]ethanol
• 别名: 2-[1-(1-methyl-4-piperidinyl)-4-(2-methyl-4-quinolinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.666455
• LogD (pH = 7.4): -1.4195877
• Log P: 1.673865
• 摩尔折射率: 111.3285 cm^3
• 极化性: 44.196877 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.14
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4