2-[1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine-3-carbonyl]pyridine

• ChemBase编号: 482402
• 分子式: C17H17ClN4OS
• 平均质量: 360.86108
• 单一同位素质量: 360.08115986
• SMILES: n1c2n(c(c1Cl)CN1CC(C(=O)c3ncccc3)CCC1)ccs2
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)Cc1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C17H17ClN4OS/c18-16-14(22-8-9-24-17(22)20-16)11-21-7-3-4-12(10-21)15(23)13-5-1-2-6-19-13/h1-2,5-6,8-9,12H,3-4,7,10-11H2
• InChIKey: PJKJUDGIBYIIJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine-3-carbonyl]pyridine
• IUPAC传统名: 2-[1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine-3-carbonyl]pyridine
• 别名: {1-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.38277
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.854259
• LogD (pH = 7.4): 2.6039069
• Log P: 2.6303055
• 摩尔折射率: 107.3148 cm^3
• 极化性: 36.39718 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.92
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4