4-(1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidin-4-yl)morpholine

• ChemBase编号: 437999
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: n12c(C(=O)N3CCC(N4CCOCC4)CC3)csc1nc(c2)c1ccccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H24N4O2S/c26-20(24-8-6-17(7-9-24)23-10-12-27-13-11-23)19-15-28-21-22-18(14-25(19)21)16-4-2-1-3-5-16/h1-5,14-15,17H,6-13H2
• InChIKey: VNNBSJSQXPMALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidin-4-yl)morpholine
• IUPAC传统名: 4-(1-{6-phenylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidin-4-yl)morpholine
• 别名: 3-{[4-(4-morpholinyl)-1-piperidinyl]carbonyl}-6-phenylimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.023870418
• LogD (pH = 7.4): 1.5618315
• Log P: 1.8526256
• 摩尔折射率: 121.5515 cm^3
• 极化性: 43.09759 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.24
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3