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

• ChemBase编号: 534729
• 分子式: C18H22ClN5O3
• 平均质量: 391.85198
• 单一同位素质量: 391.14111727
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)C1CN(C(=O)CC1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H22ClN5O3/c19-14-4-1-12(2-5-14)8-10-24-11-13(3-6-16(24)25)17(26)20-9-7-15-21-18(27)23-22-15/h1-2,4-5,13H,3,6-11H2,(H,20,26)(H2,21,22,23,27)
• InChIKey: XNFVALICRZDXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-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-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-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): 0.8793292
• LogD (pH = 7.4): 0.85257286
• Log P: 0.8796832
• 摩尔折射率: 100.0387 cm^3
• 极化性: 38.423664 Å^3
• 极化表面积: 102.9 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: 4
• 质子供体: 3
• Log P: -0.1
• LOG S: -3.28
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 7