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

• ChemBase编号: 424721
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H24N6O2/c1-24-18(13-25-11-9-21-14-25)22-23-19(24)16-4-3-10-26(12-16)20(27)15-5-7-17(28-2)8-6-15/h5-9,11,14,16H,3-4,10,12-13H2,1-2H3
• InChIKey: NGXMPIPCYCVMJM-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-(4-methoxybenzoyl)piperidine
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-(4-methoxybenzoyl)piperidine
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(4-methoxybenzoyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18437013
• LogD (pH = 7.4): 0.64913195
• Log P: 0.7098413
• 摩尔折射率: 107.3347 cm^3
• 极化性: 39.640797 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: 0.64
• LOG S: -2.52
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5