1-(2-methoxyethyl)-6-oxo-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 511744
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(n3ncnc3)cc2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H23N5O3/c1-26-9-8-22-11-15(4-7-17(22)24)18(25)20-10-14-2-5-16(6-3-14)23-13-19-12-21-23/h2-3,5-6,12-13,15H,4,7-11H2,1H3,(H,20,25)
• InChIKey: RMLVZFWOGFOODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-oxo-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-6-oxo-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-6-oxo-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.196134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.03928062
• LogD (pH = 7.4): -0.039183907
• Log P: -0.03918267
• 摩尔折射率: 97.7523 cm^3
• 极化性: 37.336525 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 0.71
• LOG S: -2.19
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6