1-(carbamoylmethyl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 346803
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1c(n[nH]c1CCNC(=O)C1CN(CC(=O)N)CCC1)c1cnccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H23N7O2/c18-14(25)11-24-8-2-4-13(10-24)17(26)20-7-5-15-21-16(23-22-15)12-3-1-6-19-9-12/h1,3,6,9,13H,2,4-5,7-8,10-11H2,(H2,18,25)(H,20,26)(H,21,22,23)
• InChIKey: WIXXESVJHRJRHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.138287
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6800966
• LogD (pH = 7.4): -1.0865138
• Log P: -1.0149846
• 摩尔折射率: 107.5964 cm^3
• 极化性: 37.28948 Å^3
• 极化表面积: 129.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.71
• LOG S: -2.51
• 极化表面积: 129.89 Å^2
• 可自由旋转的化学键: 7