N-[(2,4-dihydroxyphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 535529
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C(CCC(=O)NCc2c(cc(cc2)O)O)CCCC1)C
• Canonical SMILES: O=C(NCc1ccc(cc1O)O)CCC1CCCCN1C
• InChI: InChI=1S/C16H24N2O3/c1-18-9-3-2-4-13(18)6-8-16(21)17-11-12-5-7-14(19)10-15(12)20/h5,7,10,13,19-20H,2-4,6,8-9,11H2,1H3,(H,17,21)
• InChIKey: VGNJPIHKOGSGNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dihydroxyphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[(2,4-dihydroxyphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-(2,4-dihydroxybenzyl)-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.618554
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7386953
• LogD (pH = 7.4): -0.43718508
• Log P: 0.7762018
• 摩尔折射率: 82.6326 cm^3
• 极化性: 31.956957 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.64
• LOG S: -1.3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5