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

• ChemBase编号: 410253
• 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)c3c(c4nc[nH]n4)cccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C19H20N6O2/c1-24-10-8-20-18(24)16(26)13-5-4-9-25(11-13)19(27)15-7-3-2-6-14(15)17-21-12-22-23-17/h2-3,6-8,10,12-13H,4-5,9,11H2,1H3,(H,21,22,23)
• InChIKey: OCRZYHWSKBINSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.823777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5045772
• LogD (pH = 7.4): 1.5053601
• Log P: 1.521338
• 摩尔折射率: 112.5761 cm^3
• 极化性: 37.937176 Å^3
• 极化表面积: 96.77 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: 1
• Log P: -0.64
• LOG S: -2.62
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4