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

• ChemBase编号: 670436
• 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)Cc2c(C)cccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)Cc1ccccc1C
• InChI: InChI=1S/C21H26N6O/c1-16-6-3-4-7-17(16)12-20(28)27-10-5-8-18(13-27)21-24-23-19(25(21)2)14-26-11-9-22-15-26/h3-4,6-7,9,11,15,18H,5,8,10,12-14H2,1-2H3
• InChIKey: KUVRDSCOALTAGE-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-(2-methylphenyl)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-(2-methylphenyl)ethanone
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2-methylphenyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8356283
• LogD (pH = 7.4): 1.30039
• Log P: 1.3610994
• 摩尔折射率: 109.9641 cm^3
• 极化性: 40.9236 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: 1.58
• LOG S: -3.31
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5