3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}piperidine

• ChemBase编号: 643310
• 分子式: C21H25N3O3S
• 平均质量: 399.5065
• 单一同位素质量: 399.16166268
• SMILES: c1(sc2=NCCn2c1C)C(=O)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(c1sc2=NCCn2c1C)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O3S/c1-14-18(28-20-22-7-9-24(14)20)19(25)23-8-3-6-21(2,12-23)11-15-4-5-16-17(10-15)27-13-26-16/h4-5,10H,3,6-9,11-13H2,1-2H3
• InChIKey: GIBSABVFPDFKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}piperidine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methyl-1-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}piperidine
• 别名: 2-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]carbonyl}-3-methyl-5,6-dihydroimidazo[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): 2.5169334
• LogD (pH = 7.4): 2.6008089
• Log P: 2.601991
• 摩尔折射率: 111.3322 cm^3
• 极化性: 42.327602 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -5.79
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 3