3-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 841559
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]nc(n1)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-14-22-19(25-24-14)15-6-5-11-26(13-15)20(27)23-16-9-10-18(21-12-16)28-17-7-3-2-4-8-17/h2-4,7-10,12,15H,5-6,11,13H2,1H3,(H,23,27)(H,22,24,25)
• InChIKey: WPUISTZENFVZLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(5-methyl-2H-1,2,4-triazol-3-yl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide
• 别名: 3-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.07563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1002216
• LogD (pH = 7.4): 3.0916378
• Log P: 3.1004517
• 摩尔折射率: 107.3573 cm^3
• 极化性: 39.710297 Å^3
• 极化表面积: 96.03 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: 2
• Log P: 1.08
• LOG S: -2.88
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 4