4-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 552953
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: C1(=O)N(CCN(C1C)Cc1ncc(c(c1)O)OC)CC(C)C
• Canonical SMILES: COc1cnc(cc1O)CN1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C16H25N3O3/c1-11(2)9-19-6-5-18(12(3)16(19)21)10-13-7-14(20)15(22-4)8-17-13/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,17,20)
• InChIKey: WOIQJLRVDZKYCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.409789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0511792
• LogD (pH = 7.4): 1.0762755
• Log P: 1.0771408
• 摩尔折射率: 84.335 cm^3
• 极化性: 32.98287 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.21
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5