2-{1-[(6-methylpyridin-2-yl)methyl]-4-(quinolin-8-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 527784
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: N1(C(CN(Cc2c3ncccc3ccc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cccc2c1nccc2
• InChI: InChI=1S/C23H28N4O/c1-18-5-2-9-21(25-18)16-27-13-12-26(17-22(27)10-14-28)15-20-7-3-6-19-8-4-11-24-23(19)20/h2-9,11,22,28H,10,12-17H2,1H3
• InChIKey: GEXFACXXPSKOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(quinolin-8-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(quinolin-8-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-(8-quinolinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6181106
• LogD (pH = 7.4): 1.206934
• Log P: 2.0686843
• 摩尔折射率: 111.925 cm^3
• 极化性: 45.137337 Å^3
• 极化表面积: 52.49 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: 2.67
• LOG S: -2.28
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6