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

• ChemBase编号: 466225
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1[nH]c(=O)[nH]n1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H23N5O4/c1-27-14-4-2-3-12(9-14)10-23-11-13(5-6-16(23)24)17(25)19-8-7-15-20-18(26)22-21-15/h2-4,9,13H,5-8,10-11H2,1H3,(H,19,25)(H2,20,21,22,26)
• InChIKey: AORHVBBOIRFWHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.554799
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.17104791
• LogD (pH = 7.4): -0.19780426
• Log P: -0.17069395
• 摩尔折射率: 96.9421 cm^3
• 极化性: 37.217968 Å^3
• 极化表面积: 112.13 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: 5
• 质子供体: 3
• Log P: -1.27
• LOG S: -2.15
• 极化表面积: 120.18 Å^2
• 可自由旋转的化学键: 7