1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)-4-(propan-2-yl)piperazine

• ChemBase编号: 468181
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N2CCN(CC2)C(C)C)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H24FN5O/c1-15(2)26-9-11-27(12-10-26)20-8-5-17(14-23-20)21-24-19(25-28-21)13-16-3-6-18(22)7-4-16/h3-8,14-15H,9-13H2,1-2H3
• InChIKey: WTZKKERUGAIDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)-4-(propan-2-yl)piperazine
• IUPAC传统名: 1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)-4-isopropylpiperazine
• 别名: 1-{5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-4-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0956266
• LogD (pH = 7.4): 3.8615181
• Log P: 4.4926996
• 摩尔折射率: 119.1411 cm^3
• 极化性: 40.654327 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.63
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4