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

• ChemBase编号: 437219
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: [nH]1c(NC(=O)N2CCC(CC2)Oc2cnccc2)nnc1c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nnc([nH]1)NC(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H22N6O2/c1-14-4-2-5-15(12-14)18-22-19(25-24-18)23-20(27)26-10-7-16(8-11-26)28-17-6-3-9-21-13-17/h2-6,9,12-13,16H,7-8,10-11H2,1H3,(H2,22,23,24,25,27)
• InChIKey: JTLIRXPPYSLIEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8357344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8003734
• LogD (pH = 7.4): 1.7481567
• Log P: 1.9028215
• 摩尔折射率: 118.0055 cm^3
• 极化性: 40.334312 Å^3
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.06
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 4