3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 405333
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(OC)ccc2)c(oc(c1)C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C22H28N2O4/c1-15-13-20(16(2)28-15)22(26)24-11-9-17(10-12-24)7-8-21(25)23-18-5-4-6-19(14-18)27-3/h4-6,13-14,17H,7-12H2,1-3H3,(H,23,25)
• InChIKey: XOWGLBBAAOHLPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• 别名: 3-[1-(2,5-dimethyl-3-furoyl)-4-piperidinyl]-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7935178
• LogD (pH = 7.4): 2.7935176
• Log P: 2.7935178
• 摩尔折射率: 110.0411 cm^3
• 极化性: 40.888077 Å^3
• 极化表面积: 71.78 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: 3.04
• LOG S: -5.39
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5