8-chloro-2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 661559
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1nc2c(c(c1)O)cccc2Cl
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C21H22ClN3O/c1-24-10-11-25(19(14-24)15-6-3-2-4-7-15)13-16-12-20(26)17-8-5-9-18(22)21(17)23-16/h2-9,12,19H,10-11,13-14H2,1H3,(H,23,26)/t19-/m1/s1
• InChIKey: XIZMGWQQBSUESE-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 8-chloro-2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}quinolin-4-ol
• 别名: 8-chloro-2-{[(2S)-4-methyl-2-phenylpiperazin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.985713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7844331
• LogD (pH = 7.4): 3.4990044
• Log P: 4.0856085
• 摩尔折射率: 105.1184 cm^3
• 极化性: 42.426426 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.49
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3