2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-(quinolin-6-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 564263
• 分子式: C24H36N4O
• 平均质量: 396.56884
• 单一同位素质量: 396.28891179
• SMILES: N1(C(CN(Cc2cc3c(nccc3)cc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C24H36N4O/c1-19(2)27-11-7-22(8-12-27)28-14-13-26(18-23(28)9-15-29)17-20-5-6-24-21(16-20)4-3-10-25-24/h3-6,10,16,19,22-23,29H,7-9,11-15,17-18H2,1-2H3
• InChIKey: QSMAHQZHFIPNQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-(quinolin-6-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(1-isopropyl-4-piperidinyl)-4-(6-quinolinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.83321
• LogD (pH = 7.4): -0.80110484
• Log P: 2.1492307
• 摩尔折射率: 120.0185 cm^3
• 极化性: 48.37626 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -1.03
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5