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

• ChemBase编号: 756895
• 分子式: C16H18ClN5O3
• 平均质量: 363.79882
• 单一同位素质量: 363.10981714
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)C1CN(C(=O)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H18ClN5O3/c17-12-4-1-10(2-5-12)8-22-9-11(3-6-14(22)23)15(24)18-7-13-19-16(25)21-20-13/h1-2,4-5,11H,3,6-9H2,(H,18,24)(H2,19,20,21,25)
• InChIKey: LWLASSBZBBGRIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-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: 8.4137745
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.35351965
• LogD (pH = 7.4): 0.31700265
• Log P: 0.35400927
• 摩尔折射率: 90.5843 cm^3
• 极化性: 34.76867 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: -0.76
• LOG S: -2.51
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 5