6-methyl-2-({4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 603705
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c12c(nc(cc1O)CN1CCN(CC3CN(CCC3)C)CC1)ccc(c2)C
• Canonical SMILES: CN1CCCC(C1)CN1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C22H32N4O/c1-17-5-6-21-20(12-17)22(27)13-19(23-21)16-26-10-8-25(9-11-26)15-18-4-3-7-24(2)14-18/h5-6,12-13,18H,3-4,7-11,14-16H2,1-2H3,(H,23,27)
• InChIKey: XWWLMVNRAPRYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 6-methyl-2-({4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol
• 别名: 6-methyl-2-({4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.317253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1041174
• LogD (pH = 7.4): 0.526155
• Log P: 2.4340198
• 摩尔折射率: 111.2423 cm^3
• 极化性: 44.58624 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.96
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4