N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide

• ChemBase编号: 598469
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: N1(Cc2c(F)cccc2)CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C22H27FN2O3/c1-27-20-10-4-5-11-21(20)28-16-22(26)24-13-17-7-6-12-25(14-17)15-18-8-2-3-9-19(18)23/h2-5,8-11,17H,6-7,12-16H2,1H3,(H,24,26)
• InChIKey: SLSHPUCYZYCOPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.54673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42773303
• LogD (pH = 7.4): 2.1971352
• Log P: 2.9487586
• 摩尔折射率: 106.7872 cm^3
• 极化性: 41.35287 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.17
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7