4-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 742782
• 分子式: C16H22N4OS2
• 平均质量: 350.50208
• 单一同位素质量: 350.12350334
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C16H22N4OS2/c1-12-14(20-8-11-23-16(20)17-12)15(21)19-4-2-13(3-5-19)18-6-9-22-10-7-18/h8,11,13H,2-7,9-10H2,1H3
• InChIKey: ODQBURUFAKEIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-4-yl)thiomorpholine
• 别名: 6-methyl-5-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4203718
• LogD (pH = 7.4): -0.6873358
• Log P: 0.5305793
• 摩尔折射率: 107.6644 cm^3
• 极化性: 36.310024 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.96
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2