2-(diethylamino)-1-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 343690
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: N1(C(=O)CN(CC)CC)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: CCN(CC(=O)N1CCCC(C1)CCc1ccccc1F)CC
• InChI: InChI=1S/C19H29FN2O/c1-3-21(4-2)15-19(23)22-13-7-8-16(14-22)11-12-17-9-5-6-10-18(17)20/h5-6,9-10,16H,3-4,7-8,11-15H2,1-2H3
• InChIKey: RCEIFEVKZRYMEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8919742
• LogD (pH = 7.4): 2.6605587
• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.3
• LOG S: -5.21
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7