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

• ChemBase编号: 464349
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(F)cccc2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccccc1F)Cn1cncc1
• InChI: InChI=1S/C20H23FN6O/c1-2-27-18(13-25-12-9-22-14-25)23-24-19(27)15-7-10-26(11-8-15)20(28)16-5-3-4-6-17(16)21/h3-6,9,12,14-15H,2,7-8,10-11,13H2,1H3
• InChIKey: RYHKDRAJWVPLOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68564755
• LogD (pH = 7.4): 1.1504059
• Log P: 1.211115
• 摩尔折射率: 105.9905 cm^3
• 极化性: 38.648735 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: 0.23
• LOG S: -3.5
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5