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

• ChemBase编号: 574527
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: c1(N2CC(N(CC2)C2CCN(CC2)C(C)C)CCO)nc2c(c(c1)C)cccc2
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C24H36N4O/c1-18(2)26-11-8-20(9-12-26)28-14-13-27(17-21(28)10-15-29)24-16-19(3)22-6-4-5-7-23(22)25-24/h4-7,16,18,20-21,29H,8-15,17H2,1-3H3
• InChIKey: QWLMZZBGPQUACO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5901537
• LogD (pH = 7.4): 1.1573294
• Log P: 3.4237568
• 摩尔折射率: 121.2591 cm^3
• 极化性: 47.890087 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.17
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5