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

• ChemBase编号: 362241
• 分子式: C16H25N3OS2
• 平均质量: 339.5192
• 单一同位素质量: 339.14390444
• SMILES: c1(C(=O)N2CCN(CC2)C2CCSCC2)c(nc(s1)CC)C
• Canonical SMILES: CCc1sc(c(n1)C)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H25N3OS2/c1-3-14-17-12(2)15(22-14)16(20)19-8-6-18(7-9-19)13-4-10-21-11-5-13/h13H,3-11H2,1-2H3
• InChIKey: RIKQJBZVGNLMBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.022012115
• LogD (pH = 7.4): 1.4894534
• Log P: 1.717221
• 摩尔折射率: 94.0846 cm^3
• 极化性: 36.031937 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.79
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3