[(3R,5R)-5-[(dimethylamino)methyl]-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 676351
• 分子式: C15H23F3N4O2
• 平均质量: 348.3639296
• 单一同位素质量: 348.17731066
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C15H23F3N4O2/c1-20(2)6-10-4-11(9-23)8-22(7-10)14(24)12-5-13(15(16,17)18)19-21(12)3/h5,10-11,23H,4,6-9H2,1-3H3/t10-,11-/m1/s1
• InChIKey: OASLXQUCMDEZQP-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-5-[(dimethylamino)methyl]-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-5-[(dimethylamino)methyl]-1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperidin-3-yl]methanol
• 别名: ((3R*,5R*)-5-[(dimethylamino)methyl]-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.002498
• LogD (pH = 7.4): -1.7142713
• Log P: 0.38161278
• 摩尔折射率: 95.7842 cm^3
• 极化性: 30.976156 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.5
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5