N-({1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide

• ChemBase编号: 493852
• 分子式: C23H29FN2O4
• 平均质量: 416.4857632
• 单一同位素质量: 416.21113564
• SMILES: N1(Cc2cc(c(cc2)F)OC)CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCCC(C1)CNC(=O)COc1ccccc1OC
• InChI: InChI=1S/C23H29FN2O4/c1-28-20-7-3-4-8-21(20)30-16-23(27)25-13-18-6-5-11-26(15-18)14-17-9-10-19(24)22(12-17)29-2/h3-4,7-10,12,18H,5-6,11,13-16H2,1-2H3,(H,25,27)
• InChIKey: DJTVJPDIVOHVIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• IUPAC传统名: N-({1-[(4-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl}methyl)-2-(2-methoxyphenoxy)acetamide
• 别名: N-{[1-(4-fluoro-3-methoxybenzyl)-3-piperidinyl]methyl}-2-(2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.581126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40898967
• LogD (pH = 7.4): 2.1610584
• Log P: 2.7910874
• 摩尔折射率: 113.2504 cm^3
• 极化性: 43.883972 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.21
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7