2-(diethylamino)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide

• ChemBase编号: 543197
• 分子式: C19H30FN3O
• 平均质量: 335.4594032
• 单一同位素质量: 335.23729082
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N(C1CCCN(C1)Cc1ccccc1F)C)CC
• InChI: InChI=1S/C19H30FN3O/c1-4-22(5-2)15-19(24)21(3)17-10-8-12-23(14-17)13-16-9-6-7-11-18(16)20/h6-7,9,11,17H,4-5,8,10,12-15H2,1-3H3
• InChIKey: NMGVKGIASCLFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide
• IUPAC传统名: 2-(diethylamino)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide
• 别名: N~2~,N~2~-diethyl-N~1~-[1-(2-fluorobenzyl)-3-piperidinyl]-N~1~-methylglycinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8243718
• LogD (pH = 7.4): 1.3986882
• Log P: 2.3735623
• 摩尔折射率: 97.2448 cm^3
• 极化性: 37.44666 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 4.01
• LOG S: -0.72
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4