2-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 561490
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2nnn(c2)c2ccccc2)CCCC1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N6/c1-2-8-17(9-3-1)27-15-16(24-25-27)14-26-13-7-6-12-20(26)21-22-18-10-4-5-11-19(18)23-21/h1-5,8-11,15,20H,6-7,12-14H2,(H,22,23)
• InChIKey: XJGRRVJTOFOAIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.400646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3583448
• LogD (pH = 7.4): 3.8359027
• Log P: 3.8472774
• 摩尔折射率: 105.5346 cm^3
• 极化性: 42.33446 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.62
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4