1-[(3-methoxyphenyl)methyl]-6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 527970
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: N1(C(=O)CCC(C(=O)NCc2[nH]c(=O)[nH]n2)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H21N5O4/c1-26-13-4-2-3-11(7-13)9-22-10-12(5-6-15(22)23)16(24)18-8-14-19-17(25)21-20-14/h2-4,7,12H,5-6,8-10H2,1H3,(H,18,24)(H2,19,20,21,25)
• InChIKey: QGXJTPCXCJOJLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.413788
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.40819627
• LogD (pH = 7.4): -0.44471222
• Log P: -0.40770668
• 摩尔折射率: 92.2427 cm^3
• 极化性: 35.3893 Å^3
• 极化表面积: 112.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.44
• LOG S: -1.9
• 极化表面积: 120.18 Å^2
• 可自由旋转的化学键: 6