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

• ChemBase编号: 535645
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nnc[nH]1)C1CCN(Cc2cc(OCC(=O)N)ccc2)CC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C16H21N5O2/c17-15(22)10-23-14-3-1-2-12(8-14)9-21-6-4-13(5-7-21)16-18-11-19-20-16/h1-3,8,11,13H,4-7,9-10H2,(H2,17,22)(H,18,19,20)
• InChIKey: RWEHYQSZHITXQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.946893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1298609
• LogD (pH = 7.4): -1.3940312
• Log P: -0.25814277
• 摩尔折射率: 88.3786 cm^3
• 极化性: 33.206097 Å^3
• 极化表面积: 97.13 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: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.67
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 6