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

• ChemBase编号: 536437
• 分子式: C18H21N3OS2
• 平均质量: 359.50884
• 单一同位素质量: 359.11260431
• SMILES: c12n(c(c(n1)C)CN1CC(C(=O)c3c(ccs3)C)CCC1)ccs2
• Canonical SMILES: Cc1nc2n(c1CN1CCCC(C1)C(=O)c1sccc1C)ccs2
• InChI: InChI=1S/C18H21N3OS2/c1-12-5-8-23-17(12)16(22)14-4-3-6-20(10-14)11-15-13(2)19-18-21(15)7-9-24-18/h5,7-9,14H,3-4,6,10-11H2,1-2H3
• InChIKey: JUOQLDIQKCDXJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.577797
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.608665
• LogD (pH = 7.4): 3.026383
• Log P: 3.1955788
• 摩尔折射率: 110.5002 cm^3
• 极化性: 37.509293 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: 3.68
• LOG S: -3.73
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4