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

• ChemBase编号: 444856
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: N1([C@H](C(=O)NCc2c(OC(F)(F)F)cccc2)CCC1)C1CCNCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C18H24F3N3O2/c19-18(20,21)26-16-6-2-1-4-13(16)12-23-17(25)15-5-3-11-24(15)14-7-9-22-10-8-14/h1-2,4,6,14-15,22H,3,5,7-12H2,(H,23,25)/t15-/m0/s1
• InChIKey: XTLVVOMKDAEANW-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744473
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1960025
• LogD (pH = 7.4): -0.33251506
• Log P: 2.501983
• 摩尔折射率: 87.9172 cm^3
• 极化性: 35.152393 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.67
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6