(4R,5R)-5-amino-1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one

• ChemBase编号: 5463
• 分子式: C20H19F3N2O3
• 平均质量: 392.3716696
• 单一同位素质量: 392.13477714
• SMILES: C(Cc1ccc2OCOc2c1)N1C[C@H](N)[C@@H](c2cc(c(cc2F)F)F)CC1=O
• Canonical SMILES: O=C1C[C@@H]([C@H](CN1CCc1ccc2c(c1)OCO2)N)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1
• InChIKey: DIRIFWIKLRTNMB-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (4R,5R)-5-amino-1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
• IUPAC传统名: (4R,5R)-5-amino-1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
• 别名: (4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE

登记号

• PubChem SID: 160968891; 99444301
• PubChem CID: 16040279

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.396471
• LogD (pH = 7.4): 1.0040737
• Log P: 2.4701004
• 摩尔折射率: 95.1249 cm^3
• 极化性: 36.432278 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.38
• LOG S: -3.54
• 溶解度: 1.13e-01 g/l

详细说明

DrugBank - DB07830

Drug information: experimental