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

• ChemBase编号: 478451
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCN(CC1)Cc1ncccc1C)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-17-7-6-10-24-21(17)16-25-11-13-26(14-12-25)23(27)20-15-18(2)28-22(20)19-8-4-3-5-9-19/h3-10,15H,11-14,16H2,1-2H3
• InChIKey: BQLKSAQLEYZXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-2-phenylfuran-3-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(5-methyl-2-phenylfuran-3-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-(5-methyl-2-phenyl-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): 2.6305017
• LogD (pH = 7.4): 3.1154957
• Log P: 3.1270852
• 摩尔折射率: 110.6314 cm^3
• 极化性: 43.231304 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.96
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4