N-(2-{1-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]piperidin-2-yl}ethyl)acetamide

• ChemBase编号: 718684
• 分子式: C17H22F4N2O
• 平均质量: 346.3629928
• 单一同位素质量: 346.16682621
• SMILES: c1(c(c(c(c(c1F)F)C)F)F)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1c(F)c(F)c(c(c1F)F)C
• InChI: InChI=1S/C17H22F4N2O/c1-10-14(18)16(20)13(17(21)15(10)19)9-23-8-4-3-5-12(23)6-7-22-11(2)24/h12H,3-9H2,1-2H3,(H,22,24)
• InChIKey: DWERIONRLKMEMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]piperidin-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[(2,3,5,6-tetrafluoro-4-methylphenyl)methyl]piperidin-2-yl}ethyl)acetamide
• 别名: N-{2-[1-(2,3,5,6-tetrafluoro-4-methylbenzyl)-2-piperidinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.177567
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.052448
• LogD (pH = 7.4): 2.950667
• Log P: 2.9908276
• 摩尔折射率: 84.5787 cm^3
• 极化性: 31.38591 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.81
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5