methyl({[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}){[3-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 822842
• 分子式: C21H23F3N4OS
• 平均质量: 436.4937296
• 单一同位素质量: 436.15446704
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1cc(C(F)(F)F)ccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N4OS/c1-26(13-15-6-5-7-16(12-15)21(22,23)24)14-17-18(25-20-28(17)10-11-30-20)19(29)27-8-3-2-4-9-27/h5-7,10-12H,2-4,8-9,13-14H2,1H3
• InChIKey: WNUIJUMIPBJMAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}){[3-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: methyl({[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}){[3-(trifluoromethyl)phenyl]methyl}amine
• 别名: N-methyl-1-[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[3-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2111654
• LogD (pH = 7.4): 3.6234226
• Log P: 3.7911792
• 摩尔折射率: 123.1607 cm^3
• 极化性: 41.021927 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.5
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5