2-ethyl-4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1-(propan-2-yl)piperazine

• ChemBase编号: 482522
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: c1(C(=O)N2CC(N(CC2)C(C)C)CC)c(nc(s1)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1sc(nc1CC)C
• InChI: InChI=1S/C16H27N3OS/c1-6-13-10-18(8-9-19(13)11(3)4)16(20)15-14(7-2)17-12(5)21-15/h11,13H,6-10H2,1-5H3
• InChIKey: FOCQLLUOGPAISV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-4-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-1-isopropylpiperazine
• 别名: 2-ethyl-4-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.70499295
• LogD (pH = 7.4): 2.287749
• Log P: 2.5770411
• 摩尔折射率: 87.7417 cm^3
• 极化性: 33.689503 Å^3
• 极化表面积: 36.44 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: 2.13
• LOG S: -3.28
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4