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

• ChemBase编号: 368249
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C20H23NO4/c22-14-17-9-11-19(25-17)20(24)21-12-4-7-16(13-21)18(23)10-8-15-5-2-1-3-6-15/h1-3,5-6,9,11,16,22H,4,7-8,10,12-14H2
• InChIKey: VHXIWUFBKJWGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-3-yl}-3-phenylpropan-1-one
• IUPAC传统名: 1-{1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-3-yl}-3-phenylpropan-1-one
• 别名: 1-{1-[5-(hydroxymethyl)-2-furoyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 13.640994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3216884
• LogD (pH = 7.4): 2.3216882
• Log P: 2.3216884
• 摩尔折射率: 95.116 cm^3
• 极化性: 36.170704 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.72
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 6