2-(1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-5-methyl-1H-1,3-benzodiazole

• ChemBase编号: 341912
• 分子式: C23H23FN6O
• 平均质量: 418.4667232
• 单一同位素质量: 418.19173761
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1CCC(c2nc3c([nH]2)ccc(c3)C)CC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C23H23FN6O/c1-15-2-7-19-20(12-15)26-22(25-19)17-8-10-29(11-9-17)23(31)21-14-30(28-27-21)13-16-3-5-18(24)6-4-16/h2-7,12,14,17H,8-11,13H2,1H3,(H,25,26)
• InChIKey: NFDVPQAJTROOIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-5-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-5-methyl-1H-1,3-benzodiazole
• 别名: 2-(1-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)-5-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.025658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3517125
• LogD (pH = 7.4): 3.7545772
• Log P: 3.7636943
• 摩尔折射率: 126.8358 cm^3
• 极化性: 44.261856 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: 2.6
• LOG S: -6.96
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4