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

• ChemBase编号: 850898
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C21H22FN3O/c1-24-9-10-25(20(14-24)15-5-3-2-4-6-15)13-17-12-21(26)18-11-16(22)7-8-19(18)23-17/h2-8,11-12,20H,9-10,13-14H2,1H3,(H,23,26)/t20-/m1/s1
• InChIKey: BUODJTLDRFUPLC-HXUWFJFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.022265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.303161
• LogD (pH = 7.4): 3.0236304
• Log P: 3.6242654
• 摩尔折射率: 100.53 cm^3
• 极化性: 40.17355 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: 2.79
• LOG S: -3.14
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3