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

• ChemBase编号: 707341
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)C1CN(C(=O)CC1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H25N5O3/c22-14-7-6-12(10-21(14)9-11-4-2-1-3-5-11)15(23)17-8-13-18-16(24)20-19-13/h11-12H,1-10H2,(H,17,23)(H2,18,19,20,24)
• InChIKey: UYPWHQCLWNZIRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-6-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-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): 0.13928503
• LogD (pH = 7.4): 0.10276955
• Log P: 0.13977472
• 摩尔折射率: 86.9119 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.47
• LOG S: -2.55
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 5