2-{[(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 514607
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: c1(c(n2c(n1)scc2)CN1CC(OCc2ncccc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCC(C1)OCc1ccccn1)ccs2)N1CCCC1
• InChI: InChI=1S/C22H27N5O2S/c28-21(26-10-3-4-11-26)20-19(27-12-13-30-22(27)24-20)15-25-9-5-7-18(14-25)29-16-17-6-1-2-8-23-17/h1-2,6,8,12-13,18H,3-5,7,9-11,14-16H2
• InChIKey: KQOFZFDKVPJUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 5-{[3-(2-pyridinylmethoxy)-1-piperidinyl]methyl}-6-(1-pyrrolidinylcarbonyl)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): 0.29386324
• LogD (pH = 7.4): 1.6217232
• Log P: 1.7511505
• 摩尔折射率: 128.1616 cm^3
• 极化性: 44.543613 Å^3
• 极化表面积: 62.97 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: 1.28
• LOG S: -3.65
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6