2-hydroxy-N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)acetamide

• ChemBase编号: 533720
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(Cc2cc(O)ccc2)CC(CCNC(=O)CO)CCC1
• Canonical SMILES: OCC(=O)NCCC1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C16H24N2O3/c19-12-16(21)17-7-6-13-4-2-8-18(10-13)11-14-3-1-5-15(20)9-14/h1,3,5,9,13,19-20H,2,4,6-8,10-12H2,(H,17,21)
• InChIKey: AEPFIHJGCUHVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)acetamide
• IUPAC传统名: 2-hydroxy-N-(2-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}ethyl)acetamide
• 别名: 2-hydroxy-N-{2-[1-(3-hydroxybenzyl)piperidin-3-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.527413
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3087192
• LogD (pH = 7.4): -0.6142862
• Log P: 0.39100617
• 摩尔折射率: 82.5284 cm^3
• 极化性: 31.972357 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 0.55
• LOG S: -1.22
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6