1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4-(thian-4-yl)piperazine

• ChemBase编号: 634915
• 分子式: C17H27N3OS2
• 平均质量: 353.54578
• 单一同位素质量: 353.1595545
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)N1CCN(CC1)C1CCSCC1)C
• InChI: InChI=1S/C17H27N3OS2/c1-12(2)16-18-13(3)15(23-16)17(21)20-8-6-19(7-9-20)14-4-10-22-11-5-14/h12,14H,4-11H2,1-3H3
• InChIKey: LFCCRDAEUKKHDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-4-(thian-4-yl)piperazine
• 别名: 1-[(2-isopropyl-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): 0.52838874
• LogD (pH = 7.4): 2.0355556
• Log P: 2.2602072
• 摩尔折射率: 98.6591 cm^3
• 极化性: 37.869415 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: 1.66
• LOG S: -3.19
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3