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

• ChemBase编号: 504816
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: c1(nc(nn1CCO)CC(=O)N)c1cc(N2CCCCC2)ccc1Cl
• Canonical SMILES: OCCn1nc(nc1c1cc(ccc1Cl)N1CCCCC1)CC(=O)N
• InChI: InChI=1S/C17H22ClN5O2/c18-14-5-4-12(22-6-2-1-3-7-22)10-13(14)17-20-16(11-15(19)25)21-23(17)8-9-24/h4-5,10,24H,1-3,6-9,11H2,(H2,19,25)
• InChIKey: GLZDPBXUNIBENR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0763135
• LogD (pH = 7.4): 2.1460392
• Log P: 2.1470046
• 摩尔折射率: 119.6955 cm^3
• 极化性: 37.16078 Å^3
• 极化表面积: 97.27 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: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.76
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 6