2-(4-hydroxypiperidin-1-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide

• ChemBase编号: 563225
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(Nc1c(OCCCc2ccccc2)cccc1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CC(=O)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c25-19-12-14-24(15-13-19)17-22(26)23-20-10-4-5-11-21(20)27-16-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,19,25H,6,9,12-17H2,(H,23,26)
• InChIKey: HELHXWCPLXFGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxypiperidin-1-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide
• IUPAC传统名: 2-(4-hydroxypiperidin-1-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide
• 别名: 2-(4-hydroxypiperidin-1-yl)-N-[2-(3-phenylpropoxy)phenyl]acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.82
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.7033526
• LogD (pH = 7.4): 2.671795
• Log P: 2.720546
• 摩尔折射率: 108.5061 cm^3
• 极化性: 41.554596 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.0066595
• 质子受体: 4