2-(1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 693758
• 分子式: C22H21FN6O
• 平均质量: 404.4401432
• 单一同位素质量: 404.17608754
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21FN6O/c23-17-6-2-1-5-16(17)13-29-14-20(26-27-29)22(30)28-11-9-15(10-12-28)21-24-18-7-3-4-8-19(18)25-21/h1-8,14-15H,9-13H2,(H,24,25)
• InChIKey: GRJCMIUWTDLSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 2-(1-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.75532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.042096
• LogD (pH = 7.4): 3.2468266
• Log P: 3.250273
• 摩尔折射率: 121.7946 cm^3
• 极化性: 42.503136 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -6.17
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4