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

• ChemBase编号: 336469
• 分子式: C24H29FN2O
• 平均质量: 380.4982632
• 单一同位素质量: 380.22639178
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)c1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C24H29FN2O/c1-3-19-8-10-22(11-9-19)24(28)26(2)18-20-12-15-27(16-13-20)17-14-21-6-4-5-7-23(21)25/h3-11,20H,1,12-18H2,2H3
• InChIKey: AOIUDKYIDNAYKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethenyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide
• IUPAC传统名: 4-ethenyl-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylbenzamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-4-vinylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7385879
• LogD (pH = 7.4): 3.4812884
• Log P: 4.6511836
• 摩尔折射率: 114.4692 cm^3
• 极化性: 43.219116 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: -4.86
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7