3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine

• ChemBase编号: 426590
• 分子式: C20H27N7OS
• 平均质量: 413.53968
• 单一同位素质量: 413.19977952
• SMILES: c1(c(n2c(n1)scc2)CN1CC(c2n(cnn2)C)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCC(C1)c1nncn1C)ccs2)N1CCCCC1
• InChI: InChI=1S/C20H27N7OS/c1-24-14-21-23-18(24)15-6-5-7-25(12-15)13-16-17(22-20-27(16)10-11-29-20)19(28)26-8-3-2-4-9-26/h10-11,14-15H,2-9,12-13H2,1H3
• InChIKey: NGNQDINMHTZDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine
• 别名: 5-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]methyl}-6-(1-piperidinylcarbonyl)imidazo[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): -1.1008598
• LogD (pH = 7.4): 0.5331674
• Log P: 0.88228625
• 摩尔折射率: 126.725 cm^3
• 极化性: 42.399246 Å^3
• 极化表面积: 71.56 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: 7
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.33
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 4