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

• ChemBase编号: 741384
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(n(cnn1)C)CN1CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nncn1C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H24N6O2/c1-26-15-23-25-19(26)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/h2-8,13,15-16H,9-12,14H2,1H3,(H,24,28)
• InChIKey: CELKLFNLNOBODI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.89034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25415987
• LogD (pH = 7.4): 1.4309758
• Log P: 1.5170482
• 摩尔折射率: 113.052 cm^3
• 极化性: 41.94098 Å^3
• 极化表面积: 85.17 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: 1
• Log P: 1.89
• LOG S: -3.67
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6