1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 675152
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: c1(CC(=O)N2CC(C(=O)c3cc(c(cc3)OC)OC)CCC2)c(onc1C)C
• Canonical SMILES: COc1ccc(cc1OC)C(=O)C1CCCN(C1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H26N2O5/c1-13-17(14(2)28-22-13)11-20(24)23-9-5-6-16(12-23)21(25)15-7-8-18(26-3)19(10-15)27-4/h7-8,10,16H,5-6,9,11-12H2,1-4H3
• InChIKey: BHRINQJKZGFJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: (3,4-dimethoxyphenyl){1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.44017
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6147476
• LogD (pH = 7.4): 1.6147945
• Log P: 1.6147951
• 摩尔折射率: 105.1358 cm^3
• 极化性: 39.77405 Å^3
• 极化表面积: 81.87 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: 6
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.94
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 4