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

• ChemBase编号: 576660
• 分子式: C16H21FN4
• 平均质量: 288.3631432
• 单一同位素质量: 288.17502491
• SMILES: c1(ncnn1CC)CN1C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: CCn1ncnc1CN1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C16H21FN4/c1-2-21-16(18-12-19-21)11-20-9-4-3-8-15(20)13-6-5-7-14(17)10-13/h5-7,10,12,15H,2-4,8-9,11H2,1H3
• InChIKey: WCCTURQBCPBQKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9580967
• LogD (pH = 7.4): 2.8263164
• Log P: 2.8632658
• 摩尔折射率: 93.395 cm^3
• 极化性: 30.946579 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.66
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4