N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-methoxy-N-methylacetamide

• ChemBase编号: 543942
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: C(=O)(N(CC1CN(CCc2ccc(F)cc2)CCC1)C)COC
• Canonical SMILES: COCC(=O)N(CC1CCCN(C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C18H27FN2O2/c1-20(18(22)14-23-2)12-16-4-3-10-21(13-16)11-9-15-5-7-17(19)8-6-15/h5-8,16H,3-4,9-14H2,1-2H3
• InChIKey: IIOMUJKJJIADGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-methoxy-N-methylacetamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-methoxy-N-methylacetamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-3-piperidinyl}methyl)-2-methoxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.865742
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2824223
• LogD (pH = 7.4): 0.3021975
• Log P: 1.9277421
• 摩尔折射率: 90.467 cm^3
• 极化性: 34.70697 Å^3
• 极化表面积: 32.78 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: 2.14
• LOG S: -1.68
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6