5-[(4-benzylpiperidin-1-yl)methyl]-N-(2-hydroxyethyl)-N-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 395201
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(C(=O)N(C(C)C)CCO)noc(c1)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: OCCN(C(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C22H31N3O3/c1-17(2)25(12-13-26)22(27)21-15-20(28-23-21)16-24-10-8-19(9-11-24)14-18-6-4-3-5-7-18/h3-7,15,17,19,26H,8-14,16H2,1-2H3
• InChIKey: QTXVFPRELGWOHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-(2-hydroxyethyl)-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-(2-hydroxyethyl)-N-isopropyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-(2-hydroxyethyl)-N-isopropylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61584735
• LogD (pH = 7.4): 2.282756
• Log P: 2.6820707
• 摩尔折射率: 111.2663 cm^3
• 极化性: 42.186737 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.92
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 8