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

• ChemBase编号: 535980
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2ccc(cc2)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cc1ccc(cc1)CC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C21H26N6O/c1-16-3-5-17(6-4-16)13-20(28)27-10-7-18(8-11-27)21-24-23-19(25(21)2)14-26-12-9-22-15-26/h3-6,9,12,15,18H,7-8,10-11,13-14H2,1-2H3
• InChIKey: BNABUECKHSSBFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6797129
• LogD (pH = 7.4): 1.1444824
• Log P: 1.205192
• 摩尔折射率: 110.1181 cm^3
• 极化性: 40.92347 Å^3
• 极化表面积: 68.84 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: 1.53
• LOG S: -3.27
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5