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

• ChemBase编号: 744610
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c([nH]c(n1)C)c1ccc(NC(=O)N2CCC(CC2)Oc2cnccc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccnc1)Nc1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C20H22N6O2/c1-14-22-19(25-24-14)15-4-6-16(7-5-15)23-20(27)26-11-8-17(9-12-26)28-18-3-2-10-21-13-18/h2-7,10,13,17H,8-9,11-12H2,1H3,(H,23,27)(H,22,24,25)
• InChIKey: VEZLOMKUCKMNQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.7
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.87

JChem

• 摩尔折射率: 117.9317 cm^3
• 极化性: 40.323616 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
• Acid pKa: 10.571164
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.758431
• LogD (pH = 7.4): 0.82692105
• Log P: 0.8282149