1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 385511
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(C(=O)N2CCC(CC2)(c2cnccc2)O)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C16H18N2O4/c19-11-13-3-4-14(22-13)15(20)18-8-5-16(21,6-9-18)12-2-1-7-17-10-12/h1-4,7,10,19,21H,5-6,8-9,11H2
• InChIKey: IORSPQAJVHSLCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[5-(hydroxymethyl)furan-2-carbonyl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[5-(hydroxymethyl)-2-furoyl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.406271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8217151
• LogD (pH = 7.4): -0.7679766
• Log P: -0.76723474
• 摩尔折射率: 80.0837 cm^3
• 极化性: 30.33319 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.93
• LOG S: -1.92
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3