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

• ChemBase编号: 401075
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)Nc2c(Oc3cnccc3)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(n1)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H22N6O2/c1-14-22-19(25-24-14)15-8-11-26(12-9-15)20(27)23-17-6-2-3-7-18(17)28-16-5-4-10-21-13-16/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,23,27)(H,22,24,25)
• InChIKey: LUBZYQOJFLYUDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.135808
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2810962
• LogD (pH = 7.4): 2.3198228
• Log P: 2.328137
• 摩尔折射率: 107.1978 cm^3
• 极化性: 39.707836 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: 1.62
• LOG S: -3.34
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 4