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

• ChemBase编号: 709731
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: N1(C(CC(=O)N)CCCC1)Cc1cc(O)ccc1
• Canonical SMILES: NC(=O)CC1CCCCN1Cc1cccc(c1)O
• InChI: InChI=1S/C14H20N2O2/c15-14(18)9-12-5-1-2-7-16(12)10-11-4-3-6-13(17)8-11/h3-4,6,8,12,17H,1-2,5,7,9-10H2,(H2,15,18)
• InChIKey: GECBSAXKPHLETA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.578153
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.721837
• LogD (pH = 7.4): -0.09277443
• Log P: 1.0130553
• 摩尔折射率: 71.0 cm^3
• 极化性: 27.665722 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.52
• LOG S: -0.88
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4