N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 829205
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-28-20-11-5-7-17(13-20)15-26-12-6-10-19(16-26)24-23(27)21-14-22(29-25-21)18-8-3-2-4-9-18/h2-5,7-9,11,13-14,19H,6,10,12,15-16H2,1H3,(H,24,27)
• InChIKey: UPQNKIRLIOCFPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-(3-methoxybenzyl)-3-piperidinyl]-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.848125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5647824
• LogD (pH = 7.4): 3.137163
• Log P: 3.4161954
• 摩尔折射率: 112.4229 cm^3
• 极化性: 44.07022 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 4.38
• LOG S: -4.49
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5