3-[(3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 368846
• 分子式: C21H21F3N4
• 平均质量: 386.4134496
• 单一同位素质量: 386.17183135
• SMILES: c1(c(C2CN(Cc3cnccc3)CCC2)[nH]nc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1cccnc1)(F)F
• InChI: InChI=1S/C21H21F3N4/c22-21(23,24)18-7-1-5-16(10-18)19-12-26-27-20(19)17-6-3-9-28(14-17)13-15-4-2-8-25-11-15/h1-2,4-5,7-8,10-12,17H,3,6,9,13-14H2,(H,26,27)
• InChIKey: DDFPPVUNLJWCSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 3-[(3-{4-[3-(trifluoromethyl)phenyl]-2H-pyrazol-3-yl}piperidin-1-yl)methyl]pyridine
• 别名: 3-[(3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-1-piperidinyl)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 14.354682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50404835
• LogD (pH = 7.4): 2.1195924
• Log P: 3.6810212
• 摩尔折射率: 103.8824 cm^3
• 极化性: 39.4559 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.64
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4