N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 394368
• 分子式: C22H28ClN3O4
• 平均质量: 433.92842
• 单一同位素质量: 433.17683407
• SMILES: c1(CC(=O)N2CC(CCC(=O)Nc3cc(ccc3OC)Cl)CCC2)c(onc1C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)Cc1c(C)noc1C)Cl
• InChI: InChI=1S/C22H28ClN3O4/c1-14-18(15(2)30-25-14)12-22(28)26-10-4-5-16(13-26)6-9-21(27)24-19-11-17(23)7-8-20(19)29-3/h7-8,11,16H,4-6,9-10,12-13H2,1-3H3,(H,24,27)
• InChIKey: CMETTWNGJHJVDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.302462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6117427
• LogD (pH = 7.4): 2.6117847
• Log P: 2.6117904
• 摩尔折射率: 117.1907 cm^3
• 极化性: 43.965183 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: 3.52
• LOG S: -5.49
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6