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

• ChemBase编号: 535965
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N(Cc2cc(ccc2)C)C(C)C)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(C(C)C)Cc1cccc(c1)C
• InChI: InChI=1S/C21H29N3O3/c1-15(2)24(13-17-6-4-5-16(3)11-17)21(26)20-12-19(27-22-20)14-23-9-7-18(25)8-10-23/h4-6,11-12,15,18,25H,7-10,13-14H2,1-3H3
• InChIKey: PWZHYBWGQQDBBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-isopropyl-N-[(3-methylphenyl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-isopropyl-N-(3-methylbenzyl)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): 0.82897085
• LogD (pH = 7.4): 2.1004686
• Log P: 2.212369
• 摩尔折射率: 106.9655 cm^3
• 极化性: 40.34354 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: 0.1
• LOG S: -3.3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6