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

• ChemBase编号: 627715
• 分子式: C18H26F2N2O
• 平均质量: 324.4086464
• 单一同位素质量: 324.2013199
• SMILES: N1(CC(=O)NC(C)C)CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CC(NC(=O)CN1CCCC(C1)CCc1ccc(cc1F)F)C
• InChI: InChI=1S/C18H26F2N2O/c1-13(2)21-18(23)12-22-9-3-4-14(11-22)5-6-15-7-8-16(19)10-17(15)20/h7-8,10,13-14H,3-6,9,11-12H2,1-2H3,(H,21,23)
• InChIKey: JHCAGVRDYDBVLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.836915
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.84630555
• LogD (pH = 7.4): 2.6168048
• Log P: 3.3819532
• 摩尔折射率: 88.3024 cm^3
• 极化性: 33.69161 Å^3
• 极化表面积: 32.34 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: 4.2
• LOG S: -5.15
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6