1-{1-[(4,5-dimethylfuran-2-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 756236
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: c1(oc(c(c1)C)C)CN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: Cc1oc(cc1C)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H25NO2/c1-15-13-19(23-16(15)2)14-21-11-9-20(10-12-21,17(3)22)18-7-5-4-6-8-18/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: JQVSXVMLQZOZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4,5-dimethylfuran-2-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(4,5-dimethylfuran-2-yl)methyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[(4,5-dimethyl-2-furyl)methyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.634558
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1114092
• LogD (pH = 7.4): 2.8851883
• Log P: 3.7804263
• 摩尔折射率: 93.7115 cm^3
• 极化性: 35.921276 Å^3
• 极化表面积: 33.45 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: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.28
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 4