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

• ChemBase编号: 683099
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C22H25N3O3/c1-24(14-17-7-4-6-16-5-2-3-8-20(16)17)22(27)21-13-19(28-23-21)15-25-11-9-18(26)10-12-25/h2-8,13,18,26H,9-12,14-15H2,1H3
• InChIKey: RBXYQLVVZTUVQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-(1-naphthylmethyl)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): 0.531488
• LogD (pH = 7.4): 1.8031039
• Log P: 1.9150413
• 摩尔折射率: 109.2071 cm^3
• 极化性: 42.39167 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.28
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5