1-{1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 338499
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C19H23NO4/c21-13-16-6-7-18(24-16)19(23)20-10-8-15(9-11-20)17(22)12-14-4-2-1-3-5-14/h1-7,15,17,21-22H,8-13H2
• InChIKey: XSMXSDCJJVXOJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-{1-[5-(hydroxymethyl)-2-furoyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 13.614089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.335698
• LogD (pH = 7.4): 1.3356978
• Log P: 1.335698
• 摩尔折射率: 91.5942 cm^3
• 极化性: 34.801712 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: 0.95
• LOG S: -2.41
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5