1-(5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)piperidine

• ChemBase编号: 670070
• 分子式: C19H22N4OS2
• 平均质量: 386.53418
• 单一同位素质量: 386.12350334
• SMILES: c1(c(n2c(n1)scc2)CN1Cc2c(scc2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCc3c(C1)ccs3)ccs2)N1CCCCC1
• InChI: InChI=1S/C19H22N4OS2/c24-18(22-6-2-1-3-7-22)17-15(23-9-11-26-19(23)20-17)13-21-8-4-16-14(12-21)5-10-25-16/h5,9-11H,1-4,6-8,12-13H2
• InChIKey: WVVAOGSKHMZHMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)piperidine
• IUPAC传统名: 1-(5-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)piperidine
• 别名: 5-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8228326
• LogD (pH = 7.4): 2.8142197
• Log P: 2.8661005
• 摩尔折射率: 117.4969 cm^3
• 极化性: 39.64869 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.7
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3