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

• ChemBase编号: 854297
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n1c([nH]nc1C)CN1CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1[nH]nc(n1)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H24N6O2/c1-15-23-19(26-25-15)14-27-11-9-16(10-12-27)21(28)24-17-7-8-20(22-13-17)29-18-5-3-2-4-6-18/h2-8,13,16H,9-12,14H2,1H3,(H,24,28)(H,23,25,26)
• InChIKey: UBQYXHVBSPTDTM-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-4-carboxamide
• IUPAC传统名: 1-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.537438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5889692
• LogD (pH = 7.4): 2.5610013
• Log P: 2.6441936
• 摩尔折射率: 112.4702 cm^3
• 极化性: 41.933228 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: 2.02
• LOG S: -3.79
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 6