3-(2-{1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-2-yl}ethyl)phenol

• ChemBase编号: 841254
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: C(=O)(c1oc(cc1)CO)N1C(CCc2cc(O)ccc2)CCCC1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCCCC1CCc1cccc(c1)O
• InChI: InChI=1S/C19H23NO4/c21-13-17-9-10-18(24-17)19(23)20-11-2-1-5-15(20)8-7-14-4-3-6-16(22)12-14/h3-4,6,9-10,12,15,21-22H,1-2,5,7-8,11,13H2
• InChIKey: LLQHMAFOHPXALC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-2-yl}ethyl)phenol
• IUPAC传统名: 3-(2-{1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-2-yl}ethyl)phenol
• 别名: 3-(2-{1-[5-(hydroxymethyl)-2-furoyl]piperidin-2-yl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.465619
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5483603
• LogD (pH = 7.4): 2.5447109
• Log P: 2.548407
• 摩尔折射率: 91.7758 cm^3
• 极化性: 34.86165 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.73
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5