N-[(2,4-dihydroxyphenyl)methyl]-2-(1-methylpiperidin-2-yl)acetamide

• ChemBase编号: 637615
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: C(C(=O)NCc1c(cc(cc1)O)O)C1N(C)CCCC1
• Canonical SMILES: O=C(CC1CCCCN1C)NCc1ccc(cc1O)O
• InChI: InChI=1S/C15H22N2O3/c1-17-7-3-2-4-12(17)8-15(20)16-10-11-5-6-13(18)9-14(11)19/h5-6,9,12,18-19H,2-4,7-8,10H2,1H3,(H,16,20)
• InChIKey: MWDXBMKDVHAOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dihydroxyphenyl)methyl]-2-(1-methylpiperidin-2-yl)acetamide
• IUPAC传统名: N-[(2,4-dihydroxyphenyl)methyl]-2-(1-methylpiperidin-2-yl)acetamide
• 别名: N-(2,4-dihydroxybenzyl)-2-(1-methylpiperidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.608553
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.012757
• LogD (pH = 7.4): -0.6734505
• Log P: 0.5123408
• 摩尔折射率: 77.8776 cm^3
• 极化性: 30.117891 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 0.29
• LOG S: -2.21
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4