(3R,4R)-4-[(7-fluoro-4-methylquinolin-2-yl)amino]piperidin-3-ol

• ChemBase编号: 663281
• 分子式: C15H18FN3O
• 平均质量: 275.3213232
• 单一同位素质量: 275.14339043
• SMILES: n1c2c(c(cc1N[C@H]1[C@H](O)CNCC1)C)ccc(c2)F
• Canonical SMILES: O[C@@H]1CNCC[C@H]1Nc1cc(C)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C15H18FN3O/c1-9-6-15(18-12-4-5-17-8-14(12)20)19-13-7-10(16)2-3-11(9)13/h2-3,6-7,12,14,17,20H,4-5,8H2,1H3,(H,18,19)/t12-,14-/m1/s1
• InChIKey: SDPIBORZEARNNJ-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[(7-fluoro-4-methylquinolin-2-yl)amino]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[(7-fluoro-4-methylquinolin-2-yl)amino]piperidin-3-ol
• 别名: (3R*,4R*)-4-[(7-fluoro-4-methylquinolin-2-yl)amino]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.22613
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0845985
• LogD (pH = 7.4): -0.15909362
• Log P: 1.8077229
• 摩尔折射率: 76.9977 cm^3
• 极化性: 30.10941 Å^3
• 极化表面积: 57.18 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: 3
• 质子供体: 3
• Log P: 0.96
• LOG S: -1.02
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 2