3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}propan-1-one

• ChemBase编号: 404739
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C20H27N3O3/c1-14-19(15(2)26-22-14)10-11-20(24)23-12-4-5-17(13-23)21-16-6-8-18(25-3)9-7-16/h6-9,17,21H,4-5,10-13H2,1-3H3
• InChIKey: MRGYRJOUTKDKEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-N-(4-methoxyphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6120564
• LogD (pH = 7.4): 1.9667654
• Log P: 1.9738414
• 摩尔折射率: 102.7226 cm^3
• 极化性: 38.308857 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -4.25
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5