2-[1-(furan-3-ylmethyl)-4-[2-(methylamino)pyridine-3-carbonyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 792352
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C(=O)(N1CC(N(Cc2cocc2)CC1)CCO)c1c(nccc1)NC
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1cccnc1NC
• InChI: InChI=1S/C18H24N4O3/c1-19-17-16(3-2-6-20-17)18(24)22-8-7-21(15(12-22)4-9-23)11-14-5-10-25-13-14/h2-3,5-6,10,13,15,23H,4,7-9,11-12H2,1H3,(H,19,20)
• InChIKey: JFAHJMRVRYFGRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14773004
• LogD (pH = 7.4): 0.8716381
• Log P: 0.91226447
• 摩尔折射率: 97.2842 cm^3
• 极化性: 36.034435 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.42
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6