4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidine

• ChemBase编号: 533917
• 分子式: C21H26FN5
• 平均质量: 367.4630432
• 单一同位素质量: 367.21722408
• SMILES: c1(c([nH]nc1)C1CCN(Cc2n(ccn2)CCC)CC1)c1cc(F)ccc1
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H26FN5/c1-2-9-27-12-8-23-20(27)15-26-10-6-16(7-11-26)21-19(14-24-25-21)17-4-3-5-18(22)13-17/h3-5,8,12-14,16H,2,6-7,9-11,15H2,1H3,(H,24,25)
• InChIKey: GYYSKQWVOSPKNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3120912
• LogD (pH = 7.4): 2.8413916
• Log P: 3.1796932
• 摩尔折射率: 106.8319 cm^3
• 极化性: 41.35505 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.72
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6