[(3R,4R)-4-(piperidin-1-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 361994
• 分子式: C19H27F3N2O
• 平均质量: 356.4256896
• 单一同位素质量: 356.20754815
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H27F3N2O/c20-19(21,22)18-6-4-5-15(9-18)10-24-12-16(17(13-24)14-25)11-23-7-2-1-3-8-23/h4-6,9,16-17,25H,1-3,7-8,10-14H2/t16-,17-/m1/s1
• InChIKey: GKTHZOHNTVZFMC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(piperidin-1-ylmethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[3-(trifluoromethyl)benzyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9914536
• LogD (pH = 7.4): 0.1065625
• Log P: 2.697103
• 摩尔折射率: 94.5872 cm^3
• 极化性: 35.60894 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.96
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6