N-(4-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 853832
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C18H25N5O2/c1-3-23-17(20-21-18(23)25)15-8-10-22(11-9-15)12-14-4-6-16(7-5-14)19-13(2)24/h4-7,15H,3,8-12H2,1-2H3,(H,19,24)(H,21,25)
• InChIKey: RLHHDRGYDYMSTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.5292425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6221694
• LogD (pH = 7.4): 0.050067104
• Log P: 1.3278705
• 摩尔折射率: 98.0128 cm^3
• 极化性: 36.769806 Å^3
• 极化表面积: 77.04 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: 2
• Log P: -0.36
• LOG S: -2.71
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 5