2-{3-[1-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide

• ChemBase编号: 608141
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1c(n(nc1c1ccncc1)CCO)C1CN(CC(=O)N)CCC1
• Canonical SMILES: OCCn1nc(nc1C1CCCN(C1)CC(=O)N)c1ccncc1
• InChI: InChI=1S/C16H22N6O2/c17-14(24)11-21-7-1-2-13(10-21)16-19-15(20-22(16)8-9-23)12-3-5-18-6-4-12/h3-6,13,23H,1-2,7-11H2,(H2,17,24)
• InChIKey: LUKJAWNSNUDFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[2-(2-hydroxyethyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide
• 别名: 2-{3-[1-(2-hydroxyethyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide

理论计算性质

JChem

• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.2278385
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0245042
• LogD (pH = 7.4): -0.57369155
• Log P: -0.3868215
• 摩尔折射率: 111.6018 cm^3
• 极化性: 34.690697 Å^3

Provided by Chembridge

• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.44