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

• ChemBase编号: 575905
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: C(=O)(CN1CC(CCc2c(F)cccc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)CN1CCCC(C1)CCc1ccccc1F)CC
• InChI: InChI=1S/C19H29FN2O/c1-3-22(4-2)19(23)15-21-13-7-8-16(14-21)11-12-17-9-5-6-10-18(17)20/h5-6,9-10,16H,3-4,7-8,11-15H2,1-2H3
• InChIKey: XWILALXAYDJHSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.08
• LOG S: -5.02
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2

JChem

• LogD (pH = 5.5): 0.6729258
• LogD (pH = 7.4): 2.4438648
• Log P: 3.4031603
• 摩尔折射率: 93.3125 cm^3
• 极化性: 35.847782 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0