methyl({[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}){[3-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 419292
• 分子式: C17H20F3N3S
• 平均质量: 355.4210096
• 单一同位素质量: 355.13300332
• SMILES: c1(ncc(s1)CN(Cc1cc(C(F)(F)F)ccc1)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3S/c1-22(11-13-5-4-6-14(9-13)17(18,19)20)12-15-10-21-16(24-15)23-7-2-3-8-23/h4-6,9-10H,2-3,7-8,11-12H2,1H3
• InChIKey: UPNPJUAGRISVGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}){[3-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: methyl({[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}){[3-(trifluoromethyl)phenyl]methyl}amine
• 别名: N-methyl-1-(2-pyrrolidin-1-yl-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): 2.3726907
• LogD (pH = 7.4): 4.063096
• Log P: 4.5062876
• 摩尔折射率: 91.6224 cm^3
• 极化性: 33.558533 Å^3
• 极化表面积: 19.37 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: 2
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.29
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6