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

• ChemBase编号: 592143
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NC(c1ccccc1)c1ccccc1
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c27-19-12-7-13-26(15-19)16-20-14-21(25-29-20)23(28)24-22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,14,19,22,27H,7,12-13,15-16H2,(H,24,28)
• InChIKey: FMIITDFXAWPFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(diphenylmethyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(diphenylmethyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(diphenylmethyl)-5-[(3-hydroxy-1-piperidinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.287552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4800419
• LogD (pH = 7.4): 2.8110955
• Log P: 2.9435315
• 摩尔折射率: 111.9222 cm^3
• 极化性: 42.639286 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 2.73
• LOG S: -4.18
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6