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

• ChemBase编号: 315220
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(Cc1c(C)cccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)CN1CCC(CC1)O)Cc1ccccc1C
• InChI: InChI=1S/C21H29N3O3/c1-3-10-24(14-17-7-5-4-6-16(17)2)21(26)20-13-19(27-22-20)15-23-11-8-18(25)9-12-23/h4-7,13,18,25H,3,8-12,14-15H2,1-2H3
• InChIKey: HGRVUEIYHDLEKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(2-methylphenyl)methyl]-N-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(2-methylphenyl)methyl]-N-propyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-(2-methylbenzyl)-N-propylisoxazole-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): 0.93484455
• LogD (pH = 7.4): 2.2063985
• Log P: 2.3183162
• 摩尔折射率: 107.0707 cm^3
• 极化性: 40.34377 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.47
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7