3-(1-methyl-1H-imidazol-2-yl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase编号: 351964
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(C2CN(C(=O)c3ccc(c4nc[nH]n4)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)c1ccc(cc1)c1nc[nH]n1
• InChI: InChI=1S/C18H20N6O/c1-23-10-8-19-17(23)15-3-2-9-24(11-15)18(25)14-6-4-13(5-7-14)16-20-12-21-22-16/h4-8,10,12,15H,2-3,9,11H2,1H3,(H,20,21,22)
• InChIKey: HEVMDVXDGRYEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• IUPAC传统名: 3-(1-methylimidazol-2-yl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
• 别名: 3-(1-methyl-1H-imidazol-2-yl)-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.440934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1467314
• LogD (pH = 7.4): 1.8282553
• Log P: 1.8635409
• 摩尔折射率: 107.1368 cm^3
• 极化性: 36.01007 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: 0.55
• LOG S: -2.12
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3