2,2-difluoro-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 545611
• 分子式: C12H20F2N2O
• 平均质量: 246.2968064
• 单一同位素质量: 246.15436971
• SMILES: N1(C(=O)C(F)F)CC(CN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CN1CCCC1)C(F)F
• InChI: InChI=1S/C12H20F2N2O/c13-11(14)12(17)16-7-3-4-10(9-16)8-15-5-1-2-6-15/h10-11H,1-9H2
• InChIKey: YZYGYMKUQKEHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-difluoro-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2,2-difluoro-1-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-(difluoroacetyl)-3-(1-pyrrolidinylmethyl)piperidine

理论计算性质

JChem

• Acid pKa: 12.648616
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.663485
• LogD (pH = 7.4): -1.5549575
• Log P: 0.76649886
• 摩尔折射率: 62.1094 cm^3
• 极化性: 23.606289 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 0.55
• LOG S: -0.65
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2