4-[(6-methoxypyridin-3-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 483650
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: C1(=O)N(CCN(C1C)Cc1cnc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cn1)CN1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C16H25N3O2/c1-12(2)10-19-8-7-18(13(3)16(19)20)11-14-5-6-15(21-4)17-9-14/h5-6,9,12-13H,7-8,10-11H2,1-4H3
• InChIKey: QDXIUEMTDAPYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methoxypyridin-3-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[(6-methoxypyridin-3-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 1-isobutyl-4-[(6-methoxypyridin-3-yl)methyl]-3-methylpiperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4949727
• LogD (pH = 7.4): 1.8855393
• Log P: 1.8936918
• 摩尔折射率: 83.1898 cm^3
• 极化性: 32.3686 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.9
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5