5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 477898
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1noc(c1)CN1CCC(CC1)O)C
• InChI: InChI=1S/C19H25N3O4/c1-21(12-14-3-5-16(25-2)6-4-14)19(24)18-11-17(26-20-18)13-22-9-7-15(23)8-10-22/h3-6,11,15,23H,7-10,12-13H2,1-2H3
• InChIKey: XIGDCTNSVAFRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-(4-methoxybenzyl)-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6156603
• LogD (pH = 7.4): 0.65595585
• Log P: 0.7678933
• 摩尔折射率: 99.2201 cm^3
• 极化性: 37.43954 Å^3
• 极化表面积: 79.04 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: 6
• 质子供体: 1
• Log P: -1.32
• LOG S: -2.0
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6