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

• ChemBase编号: 540920
• 分子式: C18H21F3N2S
• 平均质量: 354.4329496
• 单一同位素质量: 354.13775434
• SMILES: C(c1c(CCC2CN(Cc3ncsc3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1CCC1CCCN(C1)Cc1cscn1)(F)F
• InChI: InChI=1S/C18H21F3N2S/c19-18(20,21)17-6-2-1-5-15(17)8-7-14-4-3-9-23(10-14)11-16-12-24-13-22-16/h1-2,5-6,12-14H,3-4,7-11H2
• InChIKey: PCCGLBNKQYFKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-thiazol-4-ylmethyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(1,3-thiazol-4-ylmethyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-(1,3-thiazol-4-ylmethyl)-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): 2.633379
• LogD (pH = 7.4): 4.3250985
• Log P: 4.771036
• 摩尔折射率: 91.1712 cm^3
• 极化性: 34.154613 Å^3
• 极化表面积: 16.13 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: 4.02
• LOG S: -4.21
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6