N-tert-butyl-2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}acetamide

• ChemBase编号: 406203
• 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(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H29FN2O/c1-19(2,3)21-18(23)14-22-12-4-5-16(13-22)7-6-15-8-10-17(20)11-9-15/h8-11,16H,4-7,12-14H2,1-3H3,(H,21,23)
• InChIKey: NZWPHLUQQOTBBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}acetamide
• IUPAC传统名: N-tert-butyl-2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}acetamide
• 别名: N-(tert-butyl)-2-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.614381
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.81805223
• LogD (pH = 7.4): 2.5906749
• Log P: 3.519828
• 摩尔折射率: 92.7242 cm^3
• 极化性: 35.846024 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