2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 714809
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: C(c1cc(C2(CCN(c3cc(C(=O)N)ccn3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2/c19-18(20,21)14-3-1-2-13(11-14)17(26)5-8-24(9-6-17)15-10-12(16(22)25)4-7-23-15/h1-4,7,10-11,26H,5-6,8-9H2,(H2,22,25)
• InChIKey: NCGXXILAVAHNLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}pyridine-4-carboxamide
• 别名: 2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.59051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.085742
• LogD (pH = 7.4): 2.151947
• Log P: 2.152865
• 摩尔折射率: 91.9218 cm^3
• 极化性: 33.222145 Å^3
• 极化表面积: 79.45 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: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.5
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4