1-(5-methoxyfuran-2-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 701293
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C17H21N3O3/c1-13-4-3-7-18-14(13)12-19-8-10-20(11-9-19)17(21)15-5-6-16(22-2)23-15/h3-7H,8-12H2,1-2H3
• InChIKey: KYOZKEBINUTQDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxyfuran-2-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(5-methoxyfuran-2-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-(5-methoxy-2-furoyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8939684
• LogD (pH = 7.4): 1.2060286
• Log P: 1.2119182
• 摩尔折射率: 86.062 cm^3
• 极化性: 33.036472 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.51
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4