1-(2,5-dimethylfuran-3-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 841132
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C18H23N3O2/c1-12-9-16(10-13(2)19-12)20-5-7-21(8-6-20)18(22)17-11-14(3)23-15(17)4/h9-11H,5-8H2,1-4H3
• InChIKey: GVAPGHZKDHOCJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylfuran-3-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-4-(2,6-dimethylpyridin-4-yl)piperazine
• 别名: 1-(2,5-dimethyl-3-furoyl)-4-(2,6-dimethyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.31748945
• LogD (pH = 7.4): -0.018158723
• Log P: 1.5939142
• 摩尔折射率: 91.3173 cm^3
• 极化性: 33.56641 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.44
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2