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

• ChemBase编号: 674101
• 分子式: C19H30FN3O
• 平均质量: 335.4594032
• 单一同位素质量: 335.23729082
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)CN(C)C
• Canonical SMILES: CN(CC(=O)N(CC1CCN(CC1)CCc1ccccc1F)C)C
• InChI: InChI=1S/C19H30FN3O/c1-21(2)15-19(24)22(3)14-16-8-11-23(12-9-16)13-10-17-6-4-5-7-18(17)20/h4-7,16H,8-15H2,1-3H3
• InChIKey: PVNNZDAZQGHXFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.951585
• LogD (pH = 7.4): 0.42820862
• Log P: 1.9518055
• 摩尔折射率: 97.5414 cm^3
• 极化性: 37.374336 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: 2.52
• LOG S: -1.21
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6