2-(4,6-dimethyl-1-benzofuran-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide

• ChemBase编号: 682228
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1(c2c(oc1)cc(cc2C)C)CC(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Cc1coc2c1c(C)cc(c2)C
• InChI: InChI=1S/C20H28N2O3/c1-14-9-15(2)20-16(13-25-18(20)10-14)11-19(24)21-6-8-22-7-4-3-5-17(22)12-23/h9-10,13,17,23H,3-8,11-12H2,1-2H3,(H,21,24)
• InChIKey: GKBGNTATCKLYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide
• IUPAC传统名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide
• 别名: 2-(4,6-dimethyl-1-benzofuran-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.011468
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.19222194
• LogD (pH = 7.4): 1.5818958
• Log P: 2.4523695
• 摩尔折射率: 99.1316 cm^3
• 极化性: 39.271202 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 2.77
• LOG S: -4.08
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6