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

• ChemBase编号: 855330
• 分子式: C19H24FN7
• 平均质量: 369.4391632
• 单一同位素质量: 369.20772202
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc(F)ccc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccc(c1)F)Cn1cncn1
• InChI: InChI=1S/C19H24FN7/c1-2-27-18(12-26-14-21-13-22-26)23-24-19(27)16-6-8-25(9-7-16)11-15-4-3-5-17(20)10-15/h3-5,10,13-14,16H,2,6-9,11-12H2,1H3
• InChIKey: OIOZQLJDSAJTHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0682966
• LogD (pH = 7.4): 0.7041951
• Log P: 1.4906538
• 摩尔折射率: 115.8874 cm^3
• 极化性: 38.189095 Å^3
• 极化表面积: 64.66 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: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.0
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6