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

• ChemBase编号: 477842
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(F)cc2)CC1)C)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)F)C)c1ccccc1
• InChI: InChI=1S/C24H31FN2O2/c1-26(24(28)23(29-2)21-6-4-3-5-7-21)18-20-13-16-27(17-14-20)15-12-19-8-10-22(25)11-9-19/h3-11,20,23H,12-18H2,1-2H3
• InChIKey: UGKFZPPUABDTEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2-methoxy-N-methyl-2-phenylacetamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2-methoxy-N-methyl-2-phenylacetamide
• 别名: N-({1-[2-(4-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): 0.6501309
• LogD (pH = 7.4): 2.268235
• Log P: 3.822615
• 摩尔折射率: 114.9237 cm^3
• 极化性: 44.284954 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: -3.35
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7