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

• ChemBase编号: 566987
• 分子式: C21H27FN6
• 平均质量: 382.4776832
• 单一同位素质量: 382.22812311
• SMILES: n1(c(nnc1C1CCN(CC1)CCc1cc(F)ccc1)Cn1c(ncc1)C)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C21H27FN6/c1-16-23-9-13-28(16)15-20-24-25-21(26(20)2)18-7-11-27(12-8-18)10-6-17-4-3-5-19(22)14-17/h3-5,9,13-14,18H,6-8,10-12,15H2,1-2H3
• InChIKey: WYIVFEHLDMZXJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[2-(3-fluorophenyl)ethyl]-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): -1.9933143
• LogD (pH = 7.4): 0.5352329
• Log P: 1.9094373
• 摩尔折射率: 110.1085 cm^3
• 极化性: 40.745846 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.71
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6