N-(5-acetyl-2-ethoxyphenyl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 607200
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)Nc2cc(C(=O)C)ccc2OCC)CC1
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N1CCC(CC1)c1[nH]nc(n1)C)C(=O)C
• InChI: InChI=1S/C19H25N5O3/c1-4-27-17-6-5-15(12(2)25)11-16(17)21-19(26)24-9-7-14(8-10-24)18-20-13(3)22-23-18/h5-6,11,14H,4,7-10H2,1-3H3,(H,21,26)(H,20,22,23)
• InChIKey: RUADLGKPDACRPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetyl-2-ethoxyphenyl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-acetyl-2-ethoxyphenyl)-4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-(5-acetyl-2-ethoxyphenyl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.135704
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7313161
• LogD (pH = 7.4): 1.7238379
• Log P: 1.731524
• 摩尔折射率: 104.7285 cm^3
• 极化性: 38.395145 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.98
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5