N-(1-{[4-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)acetamide

• ChemBase编号: 692694
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(oc(cc1)C)c1ccc(CN2CC(NC(=O)C)CCC2)cc1
• Canonical SMILES: CC(=O)NC1CCCN(C1)Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C19H24N2O2/c1-14-5-10-19(23-14)17-8-6-16(7-9-17)12-21-11-3-4-18(13-21)20-15(2)22/h5-10,18H,3-4,11-13H2,1-2H3,(H,20,22)
• InChIKey: LPUCDUQLXPOTFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[4-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)acetamide
• 别名: N-{1-[4-(5-methyl-2-furyl)benzyl]piperidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.700469
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.37285718
• LogD (pH = 7.4): 1.4005625
• Log P: 2.3091033
• 摩尔折射率: 91.8823 cm^3
• 极化性: 36.665207 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.71
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4