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

• ChemBase编号: 602035
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(oc(cc1)CN1C(CCNC(=O)C)CCCC1)c1c(F)cccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C20H25FN2O2/c1-15(24)22-12-11-16-6-4-5-13-23(16)14-17-9-10-20(25-17)18-7-2-3-8-19(18)21/h2-3,7-10,16H,4-6,11-14H2,1H3,(H,22,24)
• InChIKey: MOULZAQAXCPWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{[5-(2-fluorophenyl)furan-2-yl]methyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{[5-(2-fluorophenyl)furan-2-yl]methyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-[2-(1-{[5-(2-fluorophenyl)-2-furyl]methyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.626421
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.44255635
• LogD (pH = 7.4): 1.2137837
• Log P: 2.6767733
• 摩尔折射率: 96.2929 cm^3
• 极化性: 38.216125 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.54
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6