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

• ChemBase编号: 515115
• 分子式: C18H19F3N2OS
• 平均质量: 368.4164696
• 单一同位素质量: 368.1170189
• SMILES: c1(C(=O)N2CC(CCc3cc(C(F)(F)F)ccc3)CCC2)ncsc1
• Canonical SMILES: O=C(c1cscn1)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2OS/c19-18(20,21)15-5-1-3-13(9-15)6-7-14-4-2-8-23(10-14)17(24)16-11-25-12-22-16/h1,3,5,9,11-12,14H,2,4,6-8,10H2
• InChIKey: YLBPPASVYVZUTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-thiazole-4-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(1,3-thiazole-4-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-(1,3-thiazol-4-ylcarbonyl)-3-{2-[3-(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: 33.74833 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