(2S)-N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 688521
• 分子式: C18H23F4N3O
• 平均质量: 373.3883328
• 单一同位素质量: 373.17772525
• SMILES: N1([C@H](C(=O)NCc2c(C(F)(F)F)ccc(c2)F)CCC1)C1CCNCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)NCc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C18H23F4N3O/c19-13-3-4-15(18(20,21)22)12(10-13)11-24-17(26)16-2-1-9-25(16)14-5-7-23-8-6-14/h3-4,10,14,16,23H,1-2,5-9,11H2,(H,24,26)/t16-/m0/s1
• InChIKey: DFJPUZSKEUIJPD-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: N-[5-fluoro-2-(trifluoromethyl)benzyl]-1-piperidin-4-yl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.215116
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.560363
• LogD (pH = 7.4): -0.72959894
• Log P: 2.0914216
• 摩尔折射率: 91.037 cm^3
• 极化性: 34.18422 Å^3
• 极化表面积: 44.37 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: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.5
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5