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

• ChemBase编号: 639618
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C19H25N3O3/c1-21(11-9-15-6-3-2-4-7-15)19(24)18-12-17(25-20-18)14-22-10-5-8-16(23)13-22/h2-4,6-7,12,16,23H,5,8-11,13-14H2,1H3
• InChIKey: LHXIYDOSMXQEKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20864923
• LogD (pH = 7.4): 1.5393379
• Log P: 1.6716287
• 摩尔折射率: 97.2911 cm^3
• 极化性: 36.74466 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.7
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6