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

• ChemBase编号: 438364
• 分子式: C19H28F2N2O
• 平均质量: 338.4352264
• 单一同位素质量: 338.21696997
• SMILES: N1(CC(=O)NC(C)(C)C)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H28F2N2O/c1-19(2,3)22-18(24)13-23-10-4-5-15(12-23)7-6-14-8-9-16(20)17(21)11-14/h8-9,11,15H,4-7,10,12-13H2,1-3H3,(H,22,24)
• InChIKey: ROARYECCFRWSLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.182274
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0139022
• LogD (pH = 7.4): 2.787994
• Log P: 3.66253
• 摩尔折射率: 92.9406 cm^3
• 极化性: 35.522633 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: 4.42
• LOG S: -5.44
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6