2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 741112
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: C1(CCN(CC(=O)NCc2c(OC)cccc2)CC1)(c1ccc(cc1)F)O
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O3/c1-27-19-5-3-2-4-16(19)14-23-20(25)15-24-12-10-21(26,11-13-24)17-6-8-18(22)9-7-17/h2-9,26H,10-15H2,1H3,(H,23,25)
• InChIKey: BCWUXGQTMKUHBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.910164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37440142
• LogD (pH = 7.4): 1.6480981
• Log P: 1.7606914
• 摩尔折射率: 102.3103 cm^3
• 极化性: 39.451458 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.94
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6