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

• ChemBase编号: 346950
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2cc(NC(=O)CC)ccc2C)CCC1
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)N1CCCC(C1)c1[nH]nc(n1)C)C
• InChI: InChI=1S/C19H26N6O2/c1-4-17(26)21-15-8-7-12(2)16(10-15)22-19(27)25-9-5-6-14(11-25)18-20-13(3)23-24-18/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,21,26)(H,22,27)(H,20,23,24)
• InChIKey: XJGSFUSUQAWGGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.075836
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7310252
• LogD (pH = 7.4): 2.7224317
• Log P: 2.7312412
• 摩尔折射率: 107.491 cm^3
• 极化性: 38.77481 Å^3
• 极化表面积: 103.01 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: 4
• 质子供体: 3
• Log P: 1.16
• LOG S: -2.89
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4