2-({3-[(2,2-difluoroacetamido)methyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 543923
• 分子式: C16H20F2N2O3
• 平均质量: 326.3384064
• 单一同位素质量: 326.14419895
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(CNC(=O)C(F)F)CCC1
• Canonical SMILES: O=C(C(F)F)NCC1CCCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C16H20F2N2O3/c17-14(18)15(21)19-8-11-4-3-7-20(9-11)10-12-5-1-2-6-13(12)16(22)23/h1-2,5-6,11,14H,3-4,7-10H2,(H,19,21)(H,22,23)
• InChIKey: LBVIIJYXUXSVNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(2,2-difluoroacetamido)methyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-({3-[(2,2-difluoroacetamido)methyl]piperidin-1-yl}methyl)benzoic acid
• 别名: 2-[(3-{[(difluoroacetyl)amino]methyl}piperidin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.204844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2123811
• LogD (pH = 7.4): -1.222864
• Log P: -1.2114795
• 摩尔折射率: 81.5405 cm^3
• 极化性: 30.764711 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.59
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5