1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(4-methylphenoxy)ethan-1-one

• ChemBase编号: 441688
• 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)COc2ccc(cc2)C)CCC1)C
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C21H26N6O2/c1-16-5-7-18(8-6-16)29-14-20(28)27-10-3-4-17(12-27)21-24-23-19(25(21)2)13-26-11-9-22-15-26/h5-9,11,15,17H,3-4,10,12-14H2,1-2H3
• InChIKey: CKBJGWKBDJLMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(4-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(4-methylphenoxy)ethanone
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(4-methylphenoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 16.580105
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5181921
• LogD (pH = 7.4): 0.9829537
• Log P: 1.0436631
• 摩尔折射率: 111.2043 cm^3
• 极化性: 41.616383 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.11
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6