3-(1-phenylethyl)-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase编号: 329730
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(cc(no1)C(c1ccccc1)C)C(=O)NCC1CCN(CC1)C(C)C
• Canonical SMILES: CC(c1noc(c1)C(=O)NCC1CCN(CC1)C(C)C)c1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-15(2)24-11-9-17(10-12-24)14-22-21(25)20-13-19(23-26-20)16(3)18-7-5-4-6-8-18/h4-8,13,15-17H,9-12,14H2,1-3H3,(H,22,25)
• InChIKey: WJJQDKSKMKYTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-phenylethyl)-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(1-isopropylpiperidin-4-yl)methyl]-3-(1-phenylethyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(1-isopropyl-4-piperidinyl)methyl]-3-(1-phenylethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.430836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3167549
• LogD (pH = 7.4): 0.8469472
• Log P: 2.9609478
• 摩尔折射率: 104.677 cm^3
• 极化性: 39.718136 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.64
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5