2-(4-methoxyphenyl)-N-({1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 378168
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(=O)(N1CC(CNC(=O)Cc2ccc(cc2)OC)CCC1)Cc1onc(c1)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C21H27N3O4/c1-15-10-19(28-23-15)12-21(26)24-9-3-4-17(14-24)13-22-20(25)11-16-5-7-18(27-2)8-6-16/h5-8,10,17H,3-4,9,11-14H2,1-2H3,(H,22,25)
• InChIKey: HMHAYZQEUUIFSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-({1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-({1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperidin-3-yl}methyl)acetamide
• 别名: 2-(4-methoxyphenyl)-N-({1-[(3-methylisoxazol-5-yl)acetyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.019834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8761659
• LogD (pH = 7.4): 0.8761707
• Log P: 0.87617075
• 摩尔折射率: 105.6221 cm^3
• 极化性: 40.312912 Å^3
• 极化表面积: 84.67 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: 0.72
• LOG S: -2.62
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7