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

• ChemBase编号: 782364
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2cc(c3nc(ncc3)C)ccc2)CCC1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)NC(=O)N1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C20H23N7O/c1-13-21-9-8-18(22-13)15-5-3-7-17(11-15)24-20(28)27-10-4-6-16(12-27)19-23-14(2)25-26-19/h3,5,7-9,11,16H,4,6,10,12H2,1-2H3,(H,24,28)(H,23,25,26)
• InChIKey: AUOCONHAKLQLDG-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-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(5-methyl-2H-1,2,4-triazol-3-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-1-carboxamide
• 别名: N-[3-(2-methylpyrimidin-4-yl)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.075832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.881051
• LogD (pH = 7.4): 2.8740587
• Log P: 2.882889
• 摩尔折射率: 109.0128 cm^3
• 极化性: 41.18402 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.29
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 3