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

• ChemBase编号: 326365
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)N2CCC(CC2)c2ccncc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C20H22N6O/c1-14-22-19(25-24-14)17-3-2-4-18(13-17)23-20(27)26-11-7-16(8-12-26)15-5-9-21-10-6-15/h2-6,9-10,13,16H,7-8,11-12H2,1H3,(H,23,27)(H,22,24,25)
• InChIKey: GHOSTJKOAPOSIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.521894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.330551
• LogD (pH = 7.4): 1.4450296
• Log P: 1.4471929
• 摩尔折射率: 116.7331 cm^3
• 极化性: 39.63829 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.15
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3