1-cyclopentyl-3-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidine

• ChemBase编号: 336908
• 分子式: C20H24F3N3
• 平均质量: 363.4198696
• 单一同位素质量: 363.19223244
• SMILES: c1(c(C2CN(C3CCCC3)CCC2)[nH]nc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)c1cn[nH]c1C1CCCN(C1)C1CCCC1)(F)F
• InChI: InChI=1S/C20H24F3N3/c21-20(22,23)16-7-3-5-14(11-16)18-12-24-25-19(18)15-6-4-10-26(13-15)17-8-1-2-9-17/h3,5,7,11-12,15,17H,1-2,4,6,8-10,13H2,(H,24,25)
• InChIKey: MLDULPJYWRJOFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354704
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0698848
• LogD (pH = 7.4): 1.9880518
• Log P: 4.5289226
• 摩尔折射率: 97.8399 cm^3
• 极化性: 37.40219 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 4.56
• LOG S: -6.2
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3