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

• ChemBase编号: 323679
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: C(=O)(N1CC(Cn2cncc2)CCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H20N6O/c25-18(16-6-2-1-5-15(16)17-20-12-21-22-17)24-8-3-4-14(11-24)10-23-9-7-19-13-23/h1-2,5-7,9,12-14H,3-4,8,10-11H2,(H,20,21,22)
• InChIKey: HMEQATWTLIQQJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.827794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9128529
• LogD (pH = 7.4): 1.4718163
• Log P: 1.5633148
• 摩尔折射率: 107.2941 cm^3
• 极化性: 36.09595 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: -0.33
• LOG S: -2.68
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4