methyl 1-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 452050
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: c1(c(n2c(n1)scc2)CN1C(C(=O)OC)CCCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: COC(=O)C1CCCCN1Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H30N4O3S/c1-28-20(27)16-9-5-8-12-24(16)15-17-18(22-21-25(17)13-14-29-21)19(26)23-10-6-3-2-4-7-11-23/h13-14,16H,2-12,15H2,1H3
• InChIKey: INUMWWNDHQJQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-2-carboxylate
• IUPAC传统名: methyl 1-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-2-carboxylate
• 别名: methyl 1-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5987232
• LogD (pH = 7.4): 2.761666
• Log P: 2.7641947
• 摩尔折射率: 124.5174 cm^3
• 极化性: 43.314526 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.81
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4