2-(4-methoxyphenyl)-N-{[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 698572
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(c1c(cco1)C)N1CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)C(=O)c1occc1C
• InChI: InChI=1S/C21H26N2O4/c1-15-9-11-27-20(15)21(25)23-10-3-4-17(14-23)13-22-19(24)12-16-5-7-18(26-2)8-6-16/h5-9,11,17H,3-4,10,12-14H2,1-2H3,(H,22,24)
• InChIKey: JJPAUEZJVLFHAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-{[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-{[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]methyl}acetamide
• 别名: 2-(4-methoxyphenyl)-N-{[1-(3-methyl-2-furoyl)-3-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.171259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0537567
• LogD (pH = 7.4): 2.0537567
• Log P: 2.0537567
• 摩尔折射率: 103.0918 cm^3
• 极化性: 39.135834 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: 1.38
• LOG S: -4.19
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5