7-methyl-3-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]methyl}quinolin-2-ol

• ChemBase编号: 523188
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(nc2c(c1)ccc(c2)C)O)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cc2ccc(cc2nc1O)C)Cc1ccncc1
• InChI: InChI=1S/C23H28N4O/c1-17-3-4-19-14-20(23(28)25-22(19)13-17)16-27(15-18-5-9-24-10-6-18)21-7-11-26(2)12-8-21/h3-6,9-10,13-14,21H,7-8,11-12,15-16H2,1-2H3,(H,25,28)
• InChIKey: DHBHLTXBFONHSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]methyl}quinolin-2-ol
• IUPAC传统名: 7-methyl-3-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]methyl}quinolin-2-ol
• 别名: 7-methyl-3-{[(1-methylpiperidin-4-yl)(pyridin-4-ylmethyl)amino]methyl}quinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.704825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3718244
• LogD (pH = 7.4): 1.2322295
• Log P: 3.2304099
• 摩尔折射率: 113.7644 cm^3
• 极化性: 45.118656 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -2.32
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5