5-{[benzyl(methyl)amino]methyl}-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 828924
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NCC1(O)CCN(CC1)C
• InChI: InChI=1S/C20H28N4O3/c1-23-10-8-20(26,9-11-23)15-21-19(25)18-12-17(27-22-18)14-24(2)13-16-6-4-3-5-7-16/h3-7,12,26H,8-11,13-15H2,1-2H3,(H,21,25)
• InChIKey: LWZQTWWVGLXJNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.179386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8135228
• LogD (pH = 7.4): -0.6643712
• Log P: 0.6443017
• 摩尔折射率: 105.7689 cm^3
• 极化性: 40.109676 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.14
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 7