5-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 641840
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: n1c(n(nc1c1ccc(cc1)Cl)CCO)C1CN(C(=O)CC1)CCOC
• Canonical SMILES: OCCn1nc(nc1C1CCC(=O)N(C1)CCOC)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4O3/c1-26-11-9-22-12-14(4-7-16(22)25)18-20-17(21-23(18)8-10-24)13-2-5-15(19)6-3-13/h2-3,5-6,14,24H,4,7-12H2,1H3
• InChIKey: RVXYWFIRPQRHLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 5-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)piperidin-2-one
• 别名: 5-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• LogD (pH = 7.4): 1.6788548
• Log P: 1.678855
• 摩尔折射率: 121.3257 cm^3
• 极化性: 38.565704 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.385793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.678846

Provided by Chembridge

• Log P: 1.59
• LOG S: -3.32
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1