1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 430970
• 分子式: C20H27F3N2O2
• 平均质量: 384.4357896
• 单一同位素质量: 384.20246277
• SMILES: N1(C(=O)Cc2ccc(C(F)(F)F)cc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H27F3N2O2/c21-20(22,23)18-6-4-15(5-7-18)10-19(27)25-12-16(17(13-25)14-26)11-24-8-2-1-3-9-24/h4-7,16-17,26H,1-3,8-14H2/t16-,17-/m1/s1
• InChIKey: GIBHAHDXSYPKFP-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
• 别名: ((3R*,4R*)-4-(piperidin-1-ylmethyl)-1-{[4-(trifluoromethyl)phenyl]acetyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.298949
• LogD (pH = 7.4): 0.11495163
• Log P: 2.033864
• 摩尔折射率: 98.9677 cm^3
• 极化性: 37.19927 Å^3
• 极化表面积: 43.78 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: 2.23
• LOG S: -3.91
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6