4-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-4-oxobutanamide

• ChemBase编号: 513259
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: N1(C(=O)CCC(=O)N)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H22F2N2O2/c18-14-6-5-12(10-15(14)19)3-4-13-2-1-9-21(11-13)17(23)8-7-16(20)22/h5-6,10,13H,1-4,7-9,11H2,(H2,20,22)
• InChIKey: AXAYLBVGQIEMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-4-oxobutanamide
• IUPAC传统名: 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-4-oxobutanamide
• 别名: 4-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 16.454763
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9586679
• LogD (pH = 7.4): 1.9586681
• Log P: 1.9586681
• 摩尔折射率: 83.3182 cm^3
• 极化性: 31.606993 Å^3
• 极化表面积: 63.4 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: 2
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.84
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 6