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

• ChemBase编号: 709661
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: c1(oc(cc1)CN1CCC(CC(=O)NC)CC1)c1c(Cl)cccc1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H23ClN2O2/c1-21-19(23)12-14-8-10-22(11-9-14)13-15-6-7-18(24-15)16-4-2-3-5-17(16)20/h2-7,14H,8-13H2,1H3,(H,21,23)
• InChIKey: HXJLWOLWZNOGOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.700576
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.052113306
• LogD (pH = 7.4): 1.6988496
• Log P: 2.824606
• 摩尔折射率: 96.486 cm^3
• 极化性: 38.598415 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: 3.12
• LOG S: -4.4
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5