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

• ChemBase编号: 402679
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: C(=O)(CN1CC(CCc2ccc(F)cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)CN1CCCC(C1)CCc1ccc(cc1)F)CC
• InChI: InChI=1S/C19H29FN2O/c1-3-22(4-2)19(23)15-21-13-5-6-17(14-21)8-7-16-9-11-18(20)12-10-16/h9-12,17H,3-8,13-15H2,1-2H3
• InChIKey: ZLLJOAOINZFONG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.571215
• LogD (pH = 7.4): 2.330477
• Log P: 3.4031603
• 摩尔折射率: 93.3125 cm^3
• 极化性: 35.846024 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

Provided by Chembridge

• 质子受体: 2
• 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