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

• ChemBase编号: 659102
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C18H20N6O/c1-23-11-8-19-17(23)13-6-9-24(10-7-13)18(25)15-5-3-2-4-14(15)16-20-12-21-22-16/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,20,21,22)
• InChIKey: VJXCYOSOQGRVPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.825265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98570657
• LogD (pH = 7.4): 1.6685295
• Log P: 1.7176013
• 摩尔折射率: 107.2908 cm^3
• 极化性: 36.01534 Å^3
• 极化表面积: 79.7 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.55
• 极化表面积: 79.7 Å^2