3-{[1-(3,4-difluorophenyl)piperidin-4-yl](methyl)amino}-N-methylpropanamide

• ChemBase编号: 465264
• 分子式: C16H23F2N3O
• 平均质量: 311.3701264
• 单一同位素质量: 311.18091881
• SMILES: N1(c2cc(c(cc2)F)F)CCC(CC1)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(C1CCN(CC1)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C16H23F2N3O/c1-19-16(22)7-8-20(2)12-5-9-21(10-6-12)13-3-4-14(17)15(18)11-13/h3-4,11-12H,5-10H2,1-2H3,(H,19,22)
• InChIKey: IWROLFNKAUYFDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3,4-difluorophenyl)piperidin-4-yl](methyl)amino}-N-methylpropanamide
• IUPAC传统名: 3-{[1-(3,4-difluorophenyl)piperidin-4-yl](methyl)amino}-N-methylpropanamide
• 别名: 3-[[1-(3,4-difluorophenyl)piperidin-4-yl](methyl)amino]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.000914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9084255
• LogD (pH = 7.4): -0.8189899
• Log P: 1.5252292
• 摩尔折射率: 83.8734 cm^3
• 极化性: 31.256105 Å^3
• 极化表面积: 35.58 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: 2.19
• LOG S: -3.34
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5