1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 573590
• 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)Nc2ccc(Oc3cnccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1[nH]nc(n1)C)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C21H24N6O2/c1-15-23-20(26-25-15)14-27-12-3-2-6-19(27)21(28)24-16-7-9-17(10-8-16)29-18-5-4-11-22-13-18/h4-5,7-11,13,19H,2-3,6,12,14H2,1H3,(H,24,28)(H,23,25,26)
• InChIKey: DJVSUVOUIQXDSP-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-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• 别名: 1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.5323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2347589
• LogD (pH = 7.4): 2.420731
• Log P: 2.4540212
• 摩尔折射率: 111.7467 cm^3
• 极化性: 41.928658 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: 1.86
• LOG S: -3.65
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 6