1-(dimethyl-1,3-thiazole-4-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperazine

• ChemBase编号: 372262
• 分子式: C18H20F3N3OS
• 平均质量: 383.4311096
• 单一同位素质量: 383.12791794
• SMILES: c1(nc(sc1C)C)C(=O)N1CCN(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: Cc1sc(c(n1)C(=O)N1CCN(CC1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H20F3N3OS/c1-12-16(22-13(2)26-12)17(25)24-8-6-23(7-9-24)11-14-4-3-5-15(10-14)18(19,20)21/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: UNSDPDVXKSKXPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazole-4-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-(dimethyl-1,3-thiazole-4-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperazine
• 别名: 1-[(2,5-dimethyl-1,3-thiazol-4-yl)carbonyl]-4-[3-(trifluoromethyl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1786296
• LogD (pH = 7.4): 3.5273683
• Log P: 3.534248
• 摩尔折射率: 95.8996 cm^3
• 极化性: 35.193604 Å^3
• 极化表面积: 36.44 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: 1.8
• LOG S: -3.53
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4