1-(cyclohex-3-en-1-ylmethyl)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 816682
• 分子式: C21H25F2N3
• 平均质量: 357.4401064
• 单一同位素质量: 357.20165426
• SMILES: c1(c(C2CN(CC3CC=CCC3)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1cn[nH]c1C1CCCN(C1)CC1CCC=CC1
• InChI: InChI=1S/C21H25F2N3/c22-19-9-8-16(11-20(19)23)18-12-24-25-21(18)17-7-4-10-26(14-17)13-15-5-2-1-3-6-15/h1-2,8-9,11-12,15,17H,3-7,10,13-14H2,(H,24,25)
• InChIKey: UVADPZQJHLGRKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-en-1-ylmethyl)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(cyclohex-3-en-1-ylmethyl)-3-[4-(3,4-difluorophenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-(3-cyclohexen-1-ylmethyl)-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.344839
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.858089
• LogD (pH = 7.4): 1.5947526
• Log P: 4.3341374
• 摩尔折射率: 102.7474 cm^3
• 极化性: 39.224777 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: 4.66
• LOG S: -5.91
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4