3-(4-chlorobenzoyl)-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine

• ChemBase编号: 639241
• 分子式: C19H20ClN3OS
• 平均质量: 373.8996
• 单一同位素质量: 373.10156096
• SMILES: c12n(c(c(n1)C)CN1CC(C(=O)c3ccc(cc3)Cl)CCC1)ccs2
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C19H20ClN3OS/c1-13-17(23-9-10-25-19(23)21-13)12-22-8-2-3-15(11-22)18(24)14-4-6-16(20)7-5-14/h4-7,9-10,15H,2-3,8,11-12H2,1H3
• InChIKey: BALDOLWLNNFEDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorobenzoyl)-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine
• IUPAC传统名: 3-(4-chlorobenzoyl)-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine
• 别名: (4-chlorophenyl){1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.450857
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5498888
• LogD (pH = 7.4): 3.1089296
• Log P: 3.3733206
• 摩尔折射率: 113.3739 cm^3
• 极化性: 38.94604 Å^3
• 极化表面积: 37.61 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: 4.2
• LOG S: -4.17
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4