3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3-methoxy-4-methylbenzoyl)piperidine

• ChemBase编号: 733940
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2cc(c(cc2)C)OC)CCC1)C
• Canonical SMILES: COc1cc(ccc1C)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C21H26N6O2/c1-15-6-7-16(11-18(15)29-3)21(28)27-9-4-5-17(12-27)20-24-23-19(25(20)2)13-26-10-8-22-14-26/h6-8,10-11,14,17H,4-5,9,12-13H2,1-3H3
• InChIKey: UGHAPCQKGXLFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3-methoxy-4-methylbenzoyl)piperidine
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(3-methoxy-4-methylbenzoyl)piperidine
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3-methoxy-4-methylbenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6977916
• LogD (pH = 7.4): 1.1625533
• Log P: 1.2232627
• 摩尔折射率: 112.3759 cm^3
• 极化性: 41.40308 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -3.05
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5