N-[(3R,4R)-1-(3-cyanopyridin-2-yl)-3-hydroxypiperidin-4-yl]-N-ethyl-2,3-difluorobenzamide

• ChemBase编号: 715520
• 分子式: C20H20F2N4O2
• 平均质量: 386.3952064
• 单一同位素质量: 386.15543234
• SMILES: C(=O)(c1c(c(F)ccc1)F)N([C@H]1[C@@H](CN(c2c(C#N)cccn2)CC1)O)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1F)F)[C@@H]1CCN(C[C@H]1O)c1ncccc1C#N
• InChI: InChI=1S/C20H20F2N4O2/c1-2-26(20(28)14-6-3-7-15(21)18(14)22)16-8-10-25(12-17(16)27)19-13(11-23)5-4-9-24-19/h3-7,9,16-17,27H,2,8,10,12H2,1H3/t16-,17-/m1/s1
• InChIKey: NMBSEFINFOLIBG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(3-cyanopyridin-2-yl)-3-hydroxypiperidin-4-yl]-N-ethyl-2,3-difluorobenzamide
• IUPAC传统名: N-[(3R,4R)-1-(3-cyanopyridin-2-yl)-3-hydroxypiperidin-4-yl]-N-ethyl-2,3-difluorobenzamide
• 别名: N-[(3R*,4R*)-1-(3-cyano-2-pyridinyl)-3-hydroxy-4-piperidinyl]-N-ethyl-2,3-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.188544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3730872
• LogD (pH = 7.4): 2.373952
• Log P: 2.373963
• 摩尔折射率: 101.0361 cm^3
• 极化性: 37.047333 Å^3
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.78
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 4