N-{[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 351378
• 分子式: C14H17F2N3O2
• 平均质量: 297.3004864
• 单一同位素质量: 297.12888324
• SMILES: c1(C(=O)N2CCC(CNC(=O)C)CC2)ncc(cc1F)F
• Canonical SMILES: CC(=O)NCC1CCN(CC1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C14H17F2N3O2/c1-9(20)17-7-10-2-4-19(5-3-10)14(21)13-12(16)6-11(15)8-18-13/h6,8,10H,2-5,7H2,1H3,(H,17,20)
• InChIKey: YVMFZFCHSFJJMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[1-(3,5-difluoropyridine-2-carbonyl)piperidin-4-yl]methyl}acetamide
• 别名: N-({1-[(3,5-difluoro-2-pyridinyl)carbonyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.371964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21544509
• LogD (pH = 7.4): 0.21544512
• Log P: 0.21544516
• 摩尔折射率: 72.4773 cm^3
• 极化性: 27.010986 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.08
• LOG S: -1.76
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3