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

• ChemBase编号: 673568
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: N1(c2c3c(nc(c2)C)cccc3)CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)c1cc(C)nc2c1cccc2
• 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)25-23-7-5-4-6-22(23)24/h4-7,16,18,20-21,29H,8-15,17H2,1-3H3
• InChIKey: KVFIYTSVTKZKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methylquinolin-4-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-(2-methylquinolin-4-yl)piperazin-2-yl]ethanol
• 别名: 2-[1-(1-isopropyl-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): -3.9937115
• LogD (pH = 7.4): -0.9763141
• Log P: 2.447248
• 摩尔折射率: 120.4959 cm^3
• 极化性: 47.889355 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: 3.53
• LOG S: -4.1
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5