2-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]pyridin-3-ol

• ChemBase编号: 754509
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C(=O)(N1CC(N(Cc2occc2)CC1)CCO)c1ncccc1O
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)c1ncccc1O
• InChI: InChI=1S/C17H21N3O4/c21-9-5-13-11-20(17(23)16-15(22)4-1-6-18-16)8-7-19(13)12-14-3-2-10-24-14/h1-4,6,10,13,21-22H,5,7-9,11-12H2
• InChIKey: WSEQJNVDGJJJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]pyridin-3-ol
• 别名: 2-{[4-(2-furylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.579564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3339934E-4
• LogD (pH = 7.4): 0.56705195
• Log P: 0.64494747
• 摩尔折射率: 88.2633 cm^3
• 极化性: 33.68957 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.56
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 5