2-(2-methoxy-4-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 606009
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(nnc[nH]1)C1CN(Cc2cc(c(OCC(=O)N)cc2)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C17H23N5O3/c1-24-15-7-12(4-5-14(15)25-10-16(18)23)8-22-6-2-3-13(9-22)17-19-11-20-21-17/h4-5,7,11,13H,2-3,6,8-10H2,1H3,(H2,18,23)(H,19,20,21)
• InChIKey: AIBCJBQDFLVVID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.831489
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0230706
• LogD (pH = 7.4): -1.2752417
• Log P: -0.25990656
• 摩尔折射率: 94.6878 cm^3
• 极化性: 35.743305 Å^3
• 极化表面积: 106.36 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: 6
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.82
• 极化表面积: 106.36 Å^2
• 可自由旋转的化学键: 7