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

• ChemBase编号: 700937
• 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(N(C(=O)COc2c(OC)cccc2)C)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H27FN2O3/c1-24(22(26)16-28-21-12-6-5-11-20(21)27-2)18-9-7-13-25(15-18)14-17-8-3-4-10-19(17)23/h3-6,8,10-12,18H,7,9,13-16H2,1-2H3
• InChIKey: OJLDUJAZYCXHSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.570465
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2631829
• LogD (pH = 7.4): 2.8421643
• Log P: 3.1276803
• 摩尔折射率: 106.7439 cm^3
• 极化性: 41.35287 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -2.19
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6