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

• ChemBase编号: 485593
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2cc(OCC(=O)N)ccc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C19H27N5O3/c1-3-24-18(21-22(2)19(24)26)15-7-9-23(10-8-15)12-14-5-4-6-16(11-14)27-13-17(20)25/h4-6,11,15H,3,7-10,12-13H2,1-2H3,(H2,20,25)
• InChIKey: XUOMPMLEEVBLON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.52365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0358024
• LogD (pH = 7.4): -0.3220754
• Log P: 0.96877
• 摩尔折射率: 102.4165 cm^3
• 极化性: 39.31467 Å^3
• 极化表面积: 91.47 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: 5
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.45
• 极化表面积: 95.38 Å^2
• 可自由旋转的化学键: 7