(3S,4S)-4-{[({3-[3-(trifluoromethyl)phenoxy]phenyl}methyl)amino]methyl}piperidin-3-ol

• ChemBase编号: 679106
• 分子式: C20H23F3N2O2
• 平均质量: 380.4040296
• 单一同位素质量: 380.17116265
• SMILES: C(c1cc(Oc2cc(CNC[C@H]3[C@H](O)CNCC3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNCc1cccc(c1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N2O2/c21-20(22,23)16-4-2-6-18(10-16)27-17-5-1-3-14(9-17)11-25-12-15-7-8-24-13-19(15)26/h1-6,9-10,15,19,24-26H,7-8,11-13H2/t15-,19+/m0/s1
• InChIKey: ONSHCLFBGKEQQG-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-{[({3-[3-(trifluoromethyl)phenoxy]phenyl}methyl)amino]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-{[({3-[3-(trifluoromethyl)phenoxy]phenyl}methyl)amino]methyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-[({3-[3-(trifluoromethyl)phenoxy]benzyl}amino)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.547195
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.3806882
• LogD (pH = 7.4): -1.3196735
• Log P: 2.9807425
• 摩尔折射率: 97.7576 cm^3
• 极化性: 37.462048 Å^3
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.71
• LOG S: -3.28
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6