2-(6-methyl-1-benzofuran-3-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide

• ChemBase编号: 576485
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(c2c(oc1)cc(cc2)C)CC(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)Cc1coc2c1ccc(c2)C
• InChI: InChI=1S/C19H26N2O2/c1-14-5-6-17-16(13-23-18(17)10-14)11-19(22)20-8-7-15-4-3-9-21(2)12-15/h5-6,10,13,15H,3-4,7-9,11-12H2,1-2H3,(H,20,22)
• InChIKey: ZEHRHZVQYZXSEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-1-benzofuran-3-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(6-methyl-1-benzofuran-3-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide
• 别名: 2-(6-methyl-1-benzofuran-3-yl)-N-[2-(1-methylpiperidin-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.798889
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.726334
• LogD (pH = 7.4): 0.63098353
• Log P: 2.632248
• 摩尔折射率: 92.8369 cm^3
• 极化性: 36.90552 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.78
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5