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

• ChemBase编号: 605454
• 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)c2cc(F)ccc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C20H23FN6O/c1-14-22-8-11-27(14)13-18-23-24-19(25(18)2)15-6-9-26(10-7-15)20(28)16-4-3-5-17(21)12-16/h3-5,8,11-12,15H,6-7,9-10,13H2,1-2H3
• InChIKey: RQBZLLXKFBJJPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorobenzoyl)-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-(3-fluorobenzoyl)-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(3-fluorobenzoyl)-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)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): -0.02772193
• LogD (pH = 7.4): 0.7550688
• Log P: 0.9773718
• 摩尔折射率: 105.6826 cm^3
• 极化性: 38.572884 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: 0.4
• LOG S: -2.33
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4