(3R,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 543613
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2nc3c(cc(cc3)F)cc2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C20H27FN4O/c1-23-8-10-25(11-9-23)19-6-7-24(14-20(19)26)13-17-4-2-15-12-16(21)3-5-18(15)22-17/h2-5,12,19-20,26H,6-11,13-14H2,1H3/t19-,20-/m1/s1
• InChIKey: CSZHBSAEKNXEHR-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(6-fluoroquinolin-2-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(6-fluoro-2-quinolinyl)methyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.774039
• LogD (pH = 7.4): 0.23886156
• Log P: 1.4801021
• 摩尔折射率: 100.8145 cm^3
• 极化性: 40.590324 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -0.73
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 3