N-tert-butyl-2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}acetamide

• ChemBase编号: 497656
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: N1(CC(=O)NC(C)(C)C)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C19H29FN2O/c1-19(2,3)21-18(23)14-22-12-6-7-15(13-22)10-11-16-8-4-5-9-17(16)20/h4-5,8-9,15H,6-7,10-14H2,1-3H3,(H,21,23)
• InChIKey: LZEHADDSKZOKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}acetamide
• IUPAC传统名: N-tert-butyl-2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}acetamide
• 别名: N-(tert-butyl)-2-{3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.951033
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.92488486
• LogD (pH = 7.4): 2.6983685
• Log P: 3.519828
• 摩尔折射率: 92.7242 cm^3
• 极化性: 35.847782 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: 4.46
• LOG S: -5.35
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6