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

• ChemBase编号: 372006
• 分子式: C22H20ClFN6O
• 平均质量: 438.8852032
• 单一同位素质量: 438.13711519
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)ccc(c4)F)CCCC2)nnn(c1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C22H20ClFN6O/c23-15-6-4-14(5-7-15)12-29-13-19(27-28-29)22(31)30-10-2-1-3-20(30)21-25-17-9-8-16(24)11-18(17)26-21/h4-9,11,13,20H,1-3,10,12H2,(H,25,26)
• InChIKey: HZKMOEMJDXRXKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.466992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.212347
• LogD (pH = 7.4): 4.3199034
• Log P: 4.3215127
• 摩尔折射率: 126.1894 cm^3
• 极化性: 44.3919 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: 3.89
• LOG S: -6.92
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4