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

• ChemBase编号: 526897
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C23H24N6O/c1-16-7-2-3-8-17(16)14-29-15-21(26-27-29)23(30)28-12-6-9-18(13-28)22-24-19-10-4-5-11-20(19)25-22/h2-5,7-8,10-11,15,18H,6,9,12-14H2,1H3,(H,24,25)
• InChIKey: SZWAJVCUVCWHAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5783217
• LogD (pH = 7.4): 3.773653
• Log P: 3.7768998
• 摩尔折射率: 126.4654 cm^3
• 极化性: 44.610546 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: 2.55
• LOG S: -6.0
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4