N-({1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide

• ChemBase编号: 865642
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c1(CN2CC(CNC(=O)C=C(C)C)CCC2)c(ccc(c1)O)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC(C1)CNC(=O)C=C(C)C)O
• InChI: InChI=1S/C19H28N2O3/c1-14(2)9-19(23)20-11-15-5-4-8-21(12-15)13-16-10-17(22)6-7-18(16)24-3/h6-7,9-10,15,22H,4-5,8,11-13H2,1-3H3,(H,20,23)
• InChIKey: YGPAHCOEEORNJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• IUPAC传统名: N-({1-[(5-hydroxy-2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• 别名: N-{[1-(5-hydroxy-2-methoxybenzyl)piperidin-3-yl]methyl}-3-methylbut-2-enamide

理论计算性质

JChem

• Acid pKa: 9.837843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.058401518
• LogD (pH = 7.4): 1.795401
• Log P: 2.3718772
• 摩尔折射率: 97.1928 cm^3
• 极化性: 37.307995 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.74
• LOG S: -2.53
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6