1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 666550
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: c1(nnc(o1)CCC(=O)N1CCN(c2cc(nc(c2)C)C)CC1)c1cscc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C20H23N5O2S/c1-14-11-17(12-15(2)21-14)24-6-8-25(9-7-24)19(26)4-3-18-22-23-20(27-18)16-5-10-28-13-16/h5,10-13H,3-4,6-9H2,1-2H3
• InChIKey: NOYIEZMLHCFWCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-{3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.77986115
• LogD (pH = 7.4): -0.48053133
• Log P: 1.1315424
• 摩尔折射率: 119.7153 cm^3
• 极化性: 41.147934 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: 0.39
• LOG S: -5.06
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5