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

• ChemBase编号: 530056
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(oc(cc1)CN1CCC(CC(=O)NC)CC1)c1c(C#N)cccc1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1ccc(o1)c1ccccc1C#N
• InChI: InChI=1S/C20H23N3O2/c1-22-20(24)12-15-8-10-23(11-9-15)14-17-6-7-19(25-17)18-5-3-2-4-16(18)13-21/h2-7,15H,8-12,14H2,1H3,(H,22,24)
• InChIKey: QNRPTWVQRMAKFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-(2-cyanophenyl)furan-2-yl]methyl}piperidin-4-yl)-N-methylacetamide
• IUPAC传统名: 2-(1-{[5-(2-cyanophenyl)furan-2-yl]methyl}piperidin-4-yl)-N-methylacetamide
• 别名: 2-(1-{[5-(2-cyanophenyl)-2-furyl]methyl}piperidin-4-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.698764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7918031
• LogD (pH = 7.4): 0.9608521
• Log P: 2.0766575
• 摩尔折射率: 97.4028 cm^3
• 极化性: 38.56708 Å^3
• 极化表面积: 69.27 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: 1.57
• LOG S: -3.27
• 极化表面积: 69.27 Å^2
• 可自由旋转的化学键: 5