N-[1-(3,5-difluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 844851
• 分子式: C17H24F2N2O
• 平均质量: 310.3820664
• 单一同位素质量: 310.18566984
• SMILES: c1(C(NC(=O)CCC2CCN(CC2)C)C)cc(cc(c1)F)F
• Canonical SMILES: CC(c1cc(F)cc(c1)F)NC(=O)CCC1CCN(CC1)C
• InChI: InChI=1S/C17H24F2N2O/c1-12(14-9-15(18)11-16(19)10-14)20-17(22)4-3-13-5-7-21(2)8-6-13/h9-13H,3-8H2,1-2H3,(H,20,22)
• InChIKey: HCLDWZYREHQDND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)propanamide
• 别名: N-[1-(3,5-difluorophenyl)ethyl]-3-(1-methylpiperidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.289813
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6302268
• LogD (pH = 7.4): 0.698446
• Log P: 2.7396357
• 摩尔折射率: 83.7292 cm^3
• 极化性: 31.927132 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.42
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5