1-(2-methylfuran-3-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 432552
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)c(occ1)C
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C17H21N3O2/c1-13-4-3-6-18-16(13)12-19-7-9-20(10-8-19)17(21)15-5-11-22-14(15)2/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: WBOGIYRXPXYESU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylfuran-3-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(2-methylfuran-3-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-(2-methyl-3-furoyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1853168
• LogD (pH = 7.4): 1.5524029
• Log P: 1.5598587
• 摩尔折射率: 85.6177 cm^3
• 极化性: 32.261578 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: 1.12
• LOG S: -1.04
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3