4-[2-(1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-2-yl)ethyl]morpholine

• ChemBase编号: 358126
• 分子式: C23H35N5O2S
• 平均质量: 445.6213
• 单一同位素质量: 445.25114639
• SMILES: c1(c(n2c(n1)scc2)CN1C(CCN2CCOCC2)CCCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCCC1CCN1CCOCC1)ccs2)N1CCCCC1
• InChI: InChI=1S/C23H35N5O2S/c29-22(26-8-3-1-4-9-26)21-20(28-14-17-31-23(28)24-21)18-27-10-5-2-6-19(27)7-11-25-12-15-30-16-13-25/h14,17,19H,1-13,15-16,18H2
• InChIKey: QYKCZGPVNAMWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-2-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-2-yl)ethyl]morpholine
• 别名: 5-({2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}methyl)-6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2378951
• LogD (pH = 7.4): 1.0839801
• Log P: 1.9590945
• 摩尔折射率: 136.3456 cm^3
• 极化性: 47.692608 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.4
• LOG S: -0.9
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6