1-(5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)piperidine

• ChemBase编号: 398119
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(c(n2c(n1)scc2)CN1CC(CC1)COC)C(=O)N1CCCCC1
• Canonical SMILES: COCC1CCN(C1)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H26N4O2S/c1-24-13-14-5-8-20(11-14)12-15-16(19-18-22(15)9-10-25-18)17(23)21-6-3-2-4-7-21/h9-10,14H,2-8,11-13H2,1H3
• InChIKey: CMQXKPNVNSRHRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)piperidine
• IUPAC传统名: 1-(5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)piperidine
• 别名: 5-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-6-(1-piperidinylcarbonyl)imidazo[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): -1.031506
• LogD (pH = 7.4): 0.6899113
• Log P: 1.2076324
• 摩尔折射率: 111.1681 cm^3
• 极化性: 37.703773 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.18
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4