3-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}propanamide

• ChemBase编号: 556312
• 分子式: C16H23FN2O
• 平均质量: 278.3650232
• 单一同位素质量: 278.17944159
• SMILES: N1(CCC(=O)N)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: NC(=O)CCN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C16H23FN2O/c17-15-7-5-13(6-8-15)3-4-14-2-1-10-19(12-14)11-9-16(18)20/h5-8,14H,1-4,9-12H2,(H2,18,20)
• InChIKey: GBSUATDZABKGIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}propanamide
• IUPAC传统名: 3-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}propanamide
• 别名: 3-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.583275
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9668627
• LogD (pH = 7.4): 0.048063055
• Log P: 2.4792051
• 摩尔折射率: 78.7213 cm^3
• 极化性: 30.324615 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.13
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 6