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

• ChemBase编号: 846673
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN6O/c1-25-18(13-26-10-8-22-14-26)23-24-20(25)16-6-4-9-27(12-16)19(28)11-15-5-2-3-7-17(15)21/h2-3,5,7-8,10,14,16H,4,6,9,11-13H2,1H3
• InChIKey: PBBKYIINYZAJDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-1-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-fluorophenyl)-1-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-[(2-fluorophenyl)acetyl]-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): 0.46490887
• LogD (pH = 7.4): 0.9296705
• Log P: 0.9903799
• 摩尔折射率: 105.1393 cm^3
• 极化性: 38.855774 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: 1.17
• LOG S: -2.99
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5