N-(2-fluorophenyl)-3-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 567525
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: c1(oc(cc1)C)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H25FN2O2/c1-15-8-10-17(25-15)14-23-12-4-5-16(13-23)9-11-20(24)22-19-7-3-2-6-18(19)21/h2-3,6-8,10,16H,4-5,9,11-14H2,1H3,(H,22,24)
• InChIKey: LTEZZWTXKFWORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluorophenyl)-3-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(2-fluorophenyl)-3-{1-[(5-methylfuran-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorophenyl)-3-{1-[(5-methyl-2-furyl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.974607
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5578607
• LogD (pH = 7.4): 2.2812898
• Log P: 3.5356889
• 摩尔折射率: 98.116 cm^3
• 极化性: 36.77713 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: 3.63
• LOG S: -4.52
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6