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

• ChemBase编号: 652508
• 分子式: C19H26F3N3O
• 平均质量: 369.4244496
• 单一同位素质量: 369.20279713
• SMILES: N1([C@H](C(=O)NCCc2c(C(F)(F)F)cccc2)CCC1)C1CCNCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H26F3N3O/c20-19(21,22)16-5-2-1-4-14(16)7-12-24-18(26)17-6-3-13-25(17)15-8-10-23-11-9-15/h1-2,4-5,15,17,23H,3,6-13H2,(H,24,26)/t17-/m0/s1
• InChIKey: RYYGFGSEOFPOAU-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.11243
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6339762
• LogD (pH = 7.4): -0.6578735
• Log P: 2.237381
• 摩尔折射率: 95.5756 cm^3
• 极化性: 36.230145 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 2.01
• LOG S: -3.61
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6