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

• ChemBase编号: 555453
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H22N4O/c1-15-5-2-3-7-19(15)18-6-4-12-25(13-18)21(26)17-10-8-16(9-11-17)20-22-14-23-24-20/h2-3,5,7-11,14,18H,4,6,12-13H2,1H3,(H,22,23,24)
• InChIKey: JMOBWKRVOGTFDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.440627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.044968
• LogD (pH = 7.4): 4.0411954
• Log P: 4.0450597
• 摩尔折射率: 114.9522 cm^3
• 极化性: 39.20415 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3