1-{5-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine

• ChemBase编号: 442341
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(c(n2c(n1)scc2)CN1C(C=CC1)CCC)C(=O)N1CCCCC1
• Canonical SMILES: CCCC1C=CCN1Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H26N4OS/c1-2-7-15-8-6-11-22(15)14-16-17(20-19-23(16)12-13-25-19)18(24)21-9-4-3-5-10-21/h6,8,12-13,15H,2-5,7,9-11,14H2,1H3
• InChIKey: OTHUWEWWPINUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine
• IUPAC传统名: 1-{5-[(2-propyl-2,5-dihydropyrrol-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine
• 别名: 6-(piperidin-1-ylcarbonyl)-5-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1123904
• LogD (pH = 7.4): 2.6662812
• Log P: 2.9282143
• 摩尔折射率: 114.4678 cm^3
• 极化性: 38.582703 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.63
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5