1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 785893
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1c(noc1CCC(=O)N1C(CN(c2c(C)cccc2)CC1)C)c1cnccc1
• Canonical SMILES: CC1CN(CCN1C(=O)CCc1onc(n1)c1cccnc1)c1ccccc1C
• InChI: InChI=1S/C22H25N5O2/c1-16-6-3-4-8-19(16)26-12-13-27(17(2)15-26)21(28)10-9-20-24-22(25-29-20)18-7-5-11-23-14-18/h3-8,11,14,17H,9-10,12-13,15H2,1-2H3
• InChIKey: WMIXVZFAKIHLPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3173344
• LogD (pH = 7.4): 3.3314354
• Log P: 3.3316169
• 摩尔折射率: 122.8865 cm^3
• 极化性: 42.533325 Å^3
• 极化表面积: 75.36 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: 1.06
• LOG S: -4.19
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5