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

• ChemBase编号: 458403
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C)c1ccccc1
• InChI: InChI=1S/C24H31FN2O2/c1-26(24(28)23(29-2)21-9-4-3-5-10-21)18-19-12-15-27(16-13-19)17-14-20-8-6-7-11-22(20)25/h3-11,19,23H,12-18H2,1-2H3
• InChIKey: DMDRYHLYAYPMCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91001934
• LogD (pH = 7.4): 2.6527197
• Log P: 3.822615
• 摩尔折射率: 114.9237 cm^3
• 极化性: 44.286713 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.99
• LOG S: -3.23
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7