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

• ChemBase编号: 670476
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: c1(sc(nc1CC)C)CN1C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CCc1nc(sc1CN1CCN(C(=O)C1C)CC(C)C)C
• InChI: InChI=1S/C16H27N3OS/c1-6-14-15(21-13(5)17-14)10-18-7-8-19(9-11(2)3)16(20)12(18)4/h11-12H,6-10H2,1-5H3
• InChIKey: CTLHJNSDABBGBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5084869
• LogD (pH = 7.4): 2.3831654
• Log P: 2.420781
• 摩尔折射率: 87.2216 cm^3
• 极化性: 33.884594 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.69
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5