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

• ChemBase编号: 766587
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)c2c(ccc(c2)C)C)CCC1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cncc1)C
• InChI: InChI=1S/C21H26N6O/c1-15-6-7-16(2)18(11-15)21(28)27-9-4-5-17(12-27)20-24-23-19(25(20)3)13-26-10-8-22-14-26/h6-8,10-11,14,17H,4-5,9,12-13H2,1-3H3
• InChIKey: DMFJNMGWELDHAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3688841
• LogD (pH = 7.4): 1.8336459
• Log P: 1.8943554
• 摩尔折射率: 110.9539 cm^3
• 极化性: 40.633514 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.84
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4