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

• ChemBase编号: 590274
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(F)cccc2)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1ccccc1F)Cn1cncc1
• InChI: InChI=1S/C19H21FN6O/c1-24-17(12-25-11-8-21-13-25)22-23-18(24)14-6-9-26(10-7-14)19(27)15-4-2-3-5-16(15)20/h2-5,8,11,13-14H,6-7,9-10,12H2,1H3
• InChIKey: NTGNHEMOESFZFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorobenzoyl)-4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(2-fluorobenzoyl)-4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(2-fluorobenzoyl)-4-[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): 0.32882807
• LogD (pH = 7.4): 0.7935976
• Log P: 0.85430706
• 摩尔折射率: 101.2419 cm^3
• 极化性: 36.81734 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: -0.3
• LOG S: -2.94
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4