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

• ChemBase编号: 626224
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)C2CN(C(=O)c3cc(n4cnnc4)ccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H20N6O2/c1-23-9-7-20-18(23)17(26)15-5-3-8-24(11-15)19(27)14-4-2-6-16(10-14)25-12-21-22-13-25/h2,4,6-7,9-10,12-13,15H,3,5,8,11H2,1H3
• InChIKey: IKNYCPIHGXEGSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.6897955
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5236323
• LogD (pH = 7.4): 0.5397491
• Log P: 0.53995913
• 摩尔折射率: 112.4681 cm^3
• 极化性: 37.93734 Å^3
• 极化表面积: 85.91 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: 5
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.76
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4