3-(4-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl}piperazin-1-yl)propanenitrile

• ChemBase编号: 224983
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: c1(c(c(=O)cc(o1)CO)O)CN1CCN(CC1)CCC#N
• Canonical SMILES: OCc1oc(CN2CCN(CC2)CCC#N)c(c(=O)c1)O
• InChI: InChI=1S/C14H19N3O4/c15-2-1-3-16-4-6-17(7-5-16)9-13-14(20)12(19)8-11(10-18)21-13/h8,18,20H,1,3-7,9-10H2
• InChIKey: PEYBCCHGLFVISJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]methyl}piperazin-1-yl)propanenitrile
• IUPAC传统名: 3-(4-{[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl}piperazin-1-yl)propanenitrile

登记号

• PubChem SID: 164280893
• PubChem CID: 52905539

理论计算性质

• Acid pKa: 9.1004715
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4375345
• LogD (pH = 7.4): -1.0345031
• Log P: -1.0165082
• 摩尔折射率: 80.1687 cm^3
• 极化性: 29.533022 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds