1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 648257
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCc1nnc(o1)CCc1ccccc1
• InChI: InChI=1S/C24H27FN4O2/c25-21-8-4-7-20(17-21)18-28-13-15-29(16-14-28)24(30)12-11-23-27-26-22(31-23)10-9-19-5-2-1-3-6-19/h1-8,17H,9-16,18H2
• InChIKey: YJFHHEXEMPMLMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7717156
• LogD (pH = 7.4): 2.6239536
• Log P: 2.6592903
• 摩尔折射率: 118.5759 cm^3
• 极化性: 44.55235 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.98
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 8