1-(1,3-thiazole-4-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 490587
• 分子式: C18H19F3N2OS
• 平均质量: 368.4164696
• 单一同位素质量: 368.1170189
• SMILES: c1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)ncsc1
• Canonical SMILES: O=C(c1cscn1)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H19F3N2OS/c19-18(20,21)15-6-2-1-5-14(15)8-7-13-4-3-9-23(10-13)17(24)16-11-25-12-22-16/h1-2,5-6,11-13H,3-4,7-10H2
• InChIKey: MZSKDSWBYGXNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-thiazole-4-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(1,3-thiazole-4-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-(1,3-thiazol-4-ylcarbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4320097
• LogD (pH = 7.4): 4.43201
• Log P: 4.43201
• 摩尔折射率: 91.6505 cm^3
• 极化性: 33.749107 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.0
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5