4-(hydroxymethyl)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-4-ol

• ChemBase编号: 847633
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: c1(C(=O)N2CCC(CC2)(O)CO)oc(cc1)Cn1cncc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1ccc(o1)Cn1cncc1
• InChI: InChI=1S/C15H19N3O4/c19-10-15(21)3-6-18(7-4-15)14(20)13-2-1-12(22-13)9-17-8-5-16-11-17/h1-2,5,8,11,19,21H,3-4,6-7,9-10H2
• InChIKey: GDSWOVWTYWMJTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[5-(1H-imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-[5-(1H-imidazol-1-ylmethyl)-2-furoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8932844
• LogD (pH = 7.4): -1.4286996
• Log P: -1.3671086
• 摩尔折射率: 79.5685 cm^3
• 极化性: 29.862856 Å^3
• 极化表面积: 91.73 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: 2
• Log P: -1.4
• LOG S: -1.54
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4