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

• ChemBase编号: 701243
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C22H25N3O/c1-16-8-9-20-19(12-16)22(26)13-18(23-20)14-25-11-10-24(2)15-21(25)17-6-4-3-5-7-17/h3-9,12-13,21H,10-11,14-15H2,1-2H3,(H,23,26)/t21-/m1/s1
• InChIKey: RGDGAIAJNJBJBS-OAQYLSRUSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.43

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.286348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.653773
• LogD (pH = 7.4): 3.3881688
• Log P: 3.9949849
• 摩尔折射率: 105.3548 cm^3
• 极化性: 42.36336 Å^3
• 极化表面积: 39.6 Å^2