4-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

• ChemBase编号: 652687
• 分子式: C19H23FN6
• 平均质量: 354.4245232
• 单一同位素质量: 354.19682299
• SMILES: n1nc(cn1CC1CCN(Cc2[nH]nc(c2)C)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnn(c1)CC1CCN(CC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C19H23FN6/c1-14-10-18(22-21-14)12-25-8-6-15(7-9-25)11-26-13-19(23-24-26)16-2-4-17(20)5-3-16/h2-5,10,13,15H,6-9,11-12H2,1H3,(H,21,22)
• InChIKey: WMEOILOKMFWRJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-{[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]methyl}-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine
• 别名: 4-{[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.609177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42167825
• LogD (pH = 7.4): 2.1666124
• Log P: 2.763443
• 摩尔折射率: 111.3371 cm^3
• 极化性: 38.629116 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.98
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5