3-(4-hydroxyphenyl)-2-phenyl-N-[2-(piperidin-1-yl)ethyl]propanamide

• ChemBase编号: 835522
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(C(Cc1ccc(cc1)O)c1ccccc1)NCCN1CCCCC1
• Canonical SMILES: O=C(C(c1ccccc1)Cc1ccc(cc1)O)NCCN1CCCCC1
• InChI: InChI=1S/C22H28N2O2/c25-20-11-9-18(10-12-20)17-21(19-7-3-1-4-8-19)22(26)23-13-16-24-14-5-2-6-15-24/h1,3-4,7-12,21,25H,2,5-6,13-17H2,(H,23,26)
• InChIKey: NGGADQAWXHMCRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-2-phenyl-N-[2-(piperidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-2-phenyl-N-[2-(piperidin-1-yl)ethyl]propanamide
• 别名: 3-(4-hydroxyphenyl)-2-phenyl-N-(2-piperidin-1-ylethyl)propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.532272
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9766078
• LogD (pH = 7.4): 2.7437558
• Log P: 3.5157351
• 摩尔折射率: 105.497 cm^3
• 极化性: 40.96196 Å^3
• 极化表面积: 52.57 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.77
• 极化表面积: 52.57 Å^2