(5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}furan-2-yl)methanol

• ChemBase编号: 646694
• 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)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C17H21N3O3/c1-13-3-2-6-18-15(13)11-19-7-9-20(10-8-19)17(22)16-5-4-14(12-21)23-16/h2-6,21H,7-12H2,1H3
• InChIKey: NJBAECUYEDTGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}furan-2-yl)methanol
• IUPAC传统名: (5-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}furan-2-yl)methanol
• 别名: [5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}carbonyl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.64083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11883808
• LogD (pH = 7.4): 0.4271592
• Log P: 0.43294978
• 摩尔折射率: 87.0389 cm^3
• 极化性: 32.97266 Å^3
• 极化表面积: 69.81 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: 1
• Log P: -0.36
• LOG S: -1.2
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4