3-butyl-4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-1-methylpiperazin-2-one

• ChemBase编号: 619512
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: C1(=O)C(N(Cc2oc(nn2)c2cc(F)ccc2)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1nnc(o1)c1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O2/c1-3-4-8-15-18(24)22(2)9-10-23(15)12-16-20-21-17(25-16)13-6-5-7-14(19)11-13/h5-7,11,15H,3-4,8-10,12H2,1-2H3
• InChIKey: HNETVFJETIFLFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-1-methylpiperazin-2-one
• 别名: 3-butyl-4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-1-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.662415
• LogD (pH = 7.4): 2.0557709
• Log P: 2.0640128
• 摩尔折射率: 104.1224 cm^3
• 极化性: 35.819523 Å^3
• 极化表面积: 62.47 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: 2.55
• LOG S: -3.9
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6