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

• ChemBase编号: 663975
• 分子式: C22H27FN2O2
• 平均质量: 370.4603832
• 单一同位素质量: 370.20565633
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H27FN2O2/c1-24(22(26)14-17-7-5-10-20(13-17)27-2)19-9-6-12-25(16-19)15-18-8-3-4-11-21(18)23/h3-5,7-8,10-11,13,19H,6,9,12,14-16H2,1-2H3
• InChIKey: KVLAXIQLSHPOTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.466532
• LogD (pH = 7.4): 3.0984533
• Log P: 3.4451165
• 摩尔折射率: 105.5037 cm^3
• 极化性: 40.663685 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -2.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5