3-methyl-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 521122
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: N1(C(=O)Cc2nc(sc2)C)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C15H23N3O2S/c1-10(2)8-17-5-6-18(11(3)15(17)20)14(19)7-13-9-21-12(4)16-13/h9-11H,5-8H2,1-4H3
• InChIKey: BBISUBHMKFGOGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 3-methyl-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(2-methylpropyl)piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1776894
• LogD (pH = 7.4): 1.1790297
• Log P: 1.1790468
• 摩尔折射率: 82.2276 cm^3
• 极化性: 31.848373 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.49
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4