1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(dimethyl-1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 779088
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(nc(nc1C)C)CC(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1nn(c(n1)C)CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H22N6O/c1-12-19-13(2)24(22-12)11-17(25)23-9-5-6-14(10-23)18-20-15-7-3-4-8-16(15)21-18/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,20,21)
• InChIKey: HNTUEYCPRDEEFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(dimethyl-1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(dimethyl-1,2,4-triazol-1-yl)ethanone
• 别名: 2-{1-[(3,5-dimethyl-1H-1,2,4-triazol-1-yl)acetyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.7275305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2947873
• LogD (pH = 7.4): 1.491804
• Log P: 1.4950722
• 摩尔折射率: 105.8942 cm^3
• 极化性: 37.055164 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.63
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3