3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methylbut-2-en-1-yl)piperidine

• ChemBase编号: 675607
• 分子式: C19H24FN3
• 平均质量: 313.4123632
• 单一同位素质量: 313.195426
• SMILES: c1(c(C2CN(CC=C(C)C)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: CC(=CCN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F)C
• InChI: InChI=1S/C19H24FN3/c1-14(2)8-10-23-9-4-6-16(13-23)19-18(12-21-22-19)15-5-3-7-17(20)11-15/h3,5,7-8,11-12,16H,4,6,9-10,13H2,1-2H3,(H,21,22)
• InChIKey: PGKYSGBVTAFTMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methylbut-2-en-1-yl)piperidine
• IUPAC传统名: 3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-(3-methylbut-2-en-1-yl)piperidine
• 别名: 3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-2-buten-1-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.291174
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.60133636
• LogD (pH = 7.4): 2.196679
• Log P: 3.8003201
• 摩尔折射率: 94.7876 cm^3
• 极化性: 36.65037 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: 4.28
• LOG S: -5.16
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4