3-(1H-imidazol-1-ylmethyl)-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine

• ChemBase编号: 409264
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: c12n(c(c(n1)C)CN1CC(Cn3cncc3)CCC1)ccs2
• Canonical SMILES: Cc1nc2n(c1CN1CCCC(C1)Cn1cncc1)ccs2
• InChI: InChI=1S/C16H21N5S/c1-13-15(21-7-8-22-16(21)18-13)11-19-5-2-3-14(9-19)10-20-6-4-17-12-20/h4,6-8,12,14H,2-3,5,9-11H2,1H3
• InChIKey: JUVVVWXLEWZIJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-1-ylmethyl)-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine
• IUPAC传统名: 3-(imidazol-1-ylmethyl)-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine
• 别名: 5-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]methyl}-6-methylimidazo[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): -1.734757
• LogD (pH = 7.4): 0.2352352
• Log P: 1.2032648
• 摩尔折射率: 100.6158 cm^3
• 极化性: 33.75349 Å^3
• 极化表面积: 38.36 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.69
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 4