(3R,4R)-4-amino-1-({3-[3-(trifluoromethyl)phenoxy]phenyl}methyl)piperidin-3-ol

• ChemBase编号: 456147
• 分子式: C19H21F3N2O2
• 平均质量: 366.3774496
• 单一同位素质量: 366.15551258
• SMILES: C(c1cc(Oc2cc(CN3C[C@H]([C@@H](CC3)N)O)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N)Cc1cccc(c1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O2/c20-19(21,22)14-4-2-6-16(10-14)26-15-5-1-3-13(9-15)11-24-8-7-17(23)18(25)12-24/h1-6,9-10,17-18,25H,7-8,11-12,23H2/t17-,18-/m1/s1
• InChIKey: CJHFCUZGCHLALO-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-({3-[3-(trifluoromethyl)phenoxy]phenyl}methyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-({3-[3-(trifluoromethyl)phenoxy]phenyl}methyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-{3-[3-(trifluoromethyl)phenoxy]benzyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.238603
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7036806
• LogD (pH = 7.4): 0.34384698
• Log P: 2.8136613
• 摩尔折射率: 93.2941 cm^3
• 极化性: 35.63394 Å^3
• 极化表面积: 58.72 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: 2
• Log P: 2.44
• LOG S: -2.95
• 极化表面积: 58.72 Å^2
• 可自由旋转的化学键: 5