N-methyl-2-(1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-yl)acetamide

• ChemBase编号: 575399
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(oc(cc1)CN1CCC(CC(=O)NC)CC1)C1OCCCC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C18H28N2O3/c1-19-18(21)12-14-7-9-20(10-8-14)13-15-5-6-17(23-15)16-4-2-3-11-22-16/h5-6,14,16H,2-4,7-13H2,1H3,(H,19,21)
• InChIKey: BASXUMBODDYWGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-yl)acetamide
• IUPAC传统名: N-methyl-2-(1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-yl)acetamide
• 别名: N-methyl-2-(1-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}piperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.385644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0493989
• LogD (pH = 7.4): 0.70693594
• Log P: 1.3592459
• 摩尔折射率: 89.9243 cm^3
• 极化性: 34.94148 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.34
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 5