5-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole

• ChemBase编号: 326453
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)c1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H22N6O/c1-13-19-8-11-23(13)10-7-15-4-2-3-9-24(15)18(25)14-5-6-16-17(12-14)21-22-20-16/h5-6,8,11-12,15H,2-4,7,9-10H2,1H3,(H,20,21,22)
• InChIKey: WOZIKSXHBBJKNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• 别名: 5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.262184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58565444
• LogD (pH = 7.4): 1.2929422
• Log P: 1.3161604
• 摩尔折射率: 95.9887 cm^3
• 极化性: 36.937263 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: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.44
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4