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

• ChemBase编号: 458543
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C19H25N3O3/c1-21(10-7-15-5-3-2-4-6-15)19(24)18-13-17(25-20-18)14-22-11-8-16(23)9-12-22/h2-6,13,16,23H,7-12,14H2,1H3
• InChIKey: BHMIAHZBFGIFAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16942646
• LogD (pH = 7.4): 1.1022648
• Log P: 1.2142258
• 摩尔折射率: 97.5119 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: -0.82
• LOG S: -2.31
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6