2-(diethylamino)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide

• ChemBase编号: 435796
• 分子式: C21H34FN3O
• 平均质量: 363.5125632
• 单一同位素质量: 363.26859094
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N(CC1CCN(CC1)CCc1ccccc1F)C)CC
• InChI: InChI=1S/C21H34FN3O/c1-4-24(5-2)17-21(26)23(3)16-18-10-13-25(14-11-18)15-12-19-8-6-7-9-20(19)22/h6-9,18H,4-5,10-17H2,1-3H3
• InChIKey: DQWDFRZXLZHYEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(diethylamino)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• 别名: N~2~,N~2~-diethyl-N~1~-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N~1~-methylglycinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.75875
• LogD (pH = 7.4): 0.7525685
• Log P: 2.6654212
• 摩尔折射率: 107.0386 cm^3
• 极化性: 41.057426 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -1.79
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6