1-(2,5-dimethylfuran-3-carbonyl)-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 703644
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)N2CCN(Cc3cnccc3)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H21N3O2/c1-13-10-16(14(2)22-13)17(21)20-8-6-19(7-9-20)12-15-4-3-5-18-11-15/h3-5,10-11H,6-9,12H2,1-2H3
• InChIKey: PQAPHLYUYKWNJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylfuran-3-carbonyl)-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-(2,5-dimethyl-3-furoyl)-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44438356
• LogD (pH = 7.4): 1.1418697
• Log P: 1.1645267
• 摩尔折射率: 86.2484 cm^3
• 极化性: 32.260895 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.49
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3