5-[1-(4-chloro-2-methylphenyl)-1H-1,2,4-triazol-5-yl]-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 737283
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: n1(c(C2CN(C(=O)CC2)CCOC)ncn1)c1c(cc(cc1)Cl)C
• Canonical SMILES: COCCN1CC(CCC1=O)c1ncnn1c1ccc(cc1C)Cl
• InChI: InChI=1S/C17H21ClN4O2/c1-12-9-14(18)4-5-15(12)22-17(19-11-20-22)13-3-6-16(23)21(10-13)7-8-24-2/h4-5,9,11,13H,3,6-8,10H2,1-2H3
• InChIKey: GXPQSZNCOKSVNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2567008
• LogD (pH = 7.4): 2.2567327
• Log P: 2.2567332
• 摩尔折射率: 94.1218 cm^3
• 极化性: 36.065907 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.67
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5