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

• ChemBase编号: 587601
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: N1(Cc2cc(OC)ccc2)CC(NC(=O)COc2ccc(C(=O)C)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C23H28N2O4/c1-17(26)19-8-10-21(11-9-19)29-16-23(27)24-20-6-4-12-25(15-20)14-18-5-3-7-22(13-18)28-2/h3,5,7-11,13,20H,4,6,12,14-16H2,1-2H3,(H,24,27)
• InChIKey: PLPXXWZLIKIRTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.79157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18331605
• LogD (pH = 7.4): 1.8744118
• Log P: 2.3189497
• 摩尔折射率: 112.0336 cm^3
• 极化性: 43.585407 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -2.75
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7