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

• ChemBase编号: 485297
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(CC(C(=O)NCc2[nH]c(=O)[nH]n2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H25N5O3/c22-14-8-7-11(10-21(14)12-5-3-1-2-4-6-12)15(23)17-9-13-18-16(24)20-19-13/h11-12H,1-10H2,(H,17,23)(H2,18,19,20,24)
• InChIKey: USVDRMAFWDDVGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cycloheptyl-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: 8.413792
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.26884085
• LogD (pH = 7.4): 0.23232548
• Log P: 0.26933065
• 摩尔折射率: 86.7821 cm^3
• 极化性: 33.59232 Å^3
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.43
• LOG S: -2.59
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 4