4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 460473
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C1(=O)N(CCN(C1C)Cc1c(c(c(cn1)C)OC)C)CC(C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C18H29N3O2/c1-12(2)10-21-8-7-20(15(5)18(21)22)11-16-14(4)17(23-6)13(3)9-19-16/h9,12,15H,7-8,10-11H2,1-6H3
• InChIKey: BIPQSHYORBFOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 1-isobutyl-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4275386
• LogD (pH = 7.4): 2.3472772
• Log P: 2.407549
• 摩尔折射率: 92.4365 cm^3
• 极化性: 35.89477 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: 2.44
• LOG S: -3.61
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5