1-{4-[1-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}-2-ethoxyethan-1-one

• ChemBase编号: 675168
• 分子式: C17H20ClFN4O2
• 平均质量: 366.8177032
• 单一同位素质量: 366.1258818
• SMILES: n1(c(ncn1)C1CCN(C(=O)COCC)CC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)c1ncnn1c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H20ClFN4O2/c1-2-25-10-16(24)22-7-5-12(6-8-22)17-20-11-21-23(17)13-3-4-15(19)14(18)9-13/h3-4,9,11-12H,2,5-8,10H2,1H3
• InChIKey: ZFJANISWYPGUQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}-2-ethoxyethan-1-one
• IUPAC传统名: 1-{4-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-ethoxyethanone
• 别名: 4-[1-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(ethoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.82413
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.138528
• LogD (pH = 7.4): 2.1385622
• Log P: 2.1385627
• 摩尔折射率: 94.2552 cm^3
• 极化性: 35.901237 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.19
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5