(3R,4R)-4-{[2-methyl-6-(trifluoromethyl)quinolin-4-yl]amino}piperidin-3-ol

• ChemBase编号: 707133
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: c1(c2c(nc(c1)C)ccc(C(F)(F)F)c2)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1Nc1cc(C)nc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O/c1-9-6-14(22-13-4-5-20-8-15(13)23)11-7-10(16(17,18)19)2-3-12(11)21-9/h2-3,6-7,13,15,20,23H,4-5,8H2,1H3,(H,21,22)/t13-,15-/m1/s1
• InChIKey: OUYQOIHQTDYHPT-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-{[2-methyl-6-(trifluoromethyl)quinolin-4-yl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-{[2-methyl-6-(trifluoromethyl)quinolin-4-yl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-4-{[2-methyl-6-(trifluoromethyl)quinolin-4-yl]amino}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.228687
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.37101
• LogD (pH = 7.4): -1.5558448
• Log P: 1.5663607
• 摩尔折射率: 81.9918 cm^3
• 极化性: 31.443913 Å^3
• 极化表面积: 57.18 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: 3
• 质子供体: 3
• Log P: 2.19
• LOG S: -2.44
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 3