1-(3-{5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl}piperidin-1-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 62149
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(ncc(o1)Cc1c(OC)cccc1)C1CN(C(=O)CN(Cc2cnccc2)C)CCC1
• Canonical SMILES: COc1ccccc1Cc1cnc(o1)C1CCCN(C1)C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C25H30N4O3/c1-28(16-19-7-5-11-26-14-19)18-24(30)29-12-6-9-21(17-29)25-27-15-22(32-25)13-20-8-3-4-10-23(20)31-2/h3-5,7-8,10-11,14-15,21H,6,9,12-13,16-18H2,1-2H3
• InChIKey: RGMWJXFFYIJTSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl}piperidin-1-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-(3-{5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl}piperidin-1-yl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 1-{3-[5-(2-Methoxy-benzyl)-oxazol-2-yl]-piperidin-1-yl}-2-(methyl-pyridin-3-ylmethyl-amino)-ethanone

登记号

• MDL号: MFCD21605801
• PubChem SID: 162027888
• PubChem CID: 71298555

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7466421
• LogD (pH = 7.4): 1.9191402
• Log P: 2.0041451
• 摩尔折射率: 123.1682 cm^3
• 极化性: 47.453262 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false