2-{[(3S)-3-aminopiperidin-1-yl]methyl}-6-fluoroquinolin-4-ol

• ChemBase编号: 321964
• 分子式: C15H18FN3O
• 平均质量: 275.3213232
• 单一同位素质量: 275.14339043
• SMILES: c12c(nc(cc1O)CN1C[C@@H](N)CCC1)ccc(c2)F
• Canonical SMILES: N[C@H]1CCCN(C1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C15H18FN3O/c16-10-3-4-14-13(6-10)15(20)7-12(18-14)9-19-5-1-2-11(17)8-19/h3-4,6-7,11H,1-2,5,8-9,17H2,(H,18,20)/t11-/m0/s1
• InChIKey: GCKVRQXCOWLNJU-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S)-3-aminopiperidin-1-yl]methyl}-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-{[(3S)-3-aminopiperidin-1-yl]methyl}-6-fluoroquinolin-4-ol
• 别名: 2-{[(3S)-3-aminopiperidin-1-yl]methyl}-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.121464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4462188
• LogD (pH = 7.4): -0.4529974
• Log P: 1.2444725
• 摩尔折射率: 75.3581 cm^3
• 极化性: 30.56375 Å^3
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -1.71
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 2