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

• ChemBase编号: 362990
• 分子式: C17H20ClN5O3
• 平均质量: 377.8254
• 单一同位素质量: 377.12546721
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1[nH]c(=O)[nH]n1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H20ClN5O3/c18-13-4-1-11(2-5-13)9-23-10-12(3-6-15(23)24)16(25)19-8-7-14-20-17(26)22-21-14/h1-2,4-5,12H,3,6-10H2,(H,19,25)(H2,20,21,22,26)
• InChIKey: VKCMMSUIHBTQBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]-6-oxo-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-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: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.590668
• LogD (pH = 7.4): 0.5639117
• Log P: 0.591022
• 摩尔折射率: 95.2837 cm^3
• 极化性: 36.59437 Å^3
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.76
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 6