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

• ChemBase编号: 490008
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n1c([nH]nc1C)CN1C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1[nH]nc(n1)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H24N6O2/c1-15-23-19(26-25-15)14-27-12-6-5-9-18(27)21(28)24-16-10-11-20(22-13-16)29-17-7-3-2-4-8-17/h2-4,7-8,10-11,13,18H,5-6,9,12,14H2,1H3,(H,24,28)(H,23,25,26)
• InChIKey: NCABXSAEEMJJMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.532108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9691658
• LogD (pH = 7.4): 3.04879
• Log P: 3.0803964
• 摩尔折射率: 112.0602 cm^3
• 极化性: 41.933125 Å^3
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.56
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 6