1-[1-(thian-4-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 668846
• 分子式: C21H30F3N3S
• 平均质量: 413.5432096
• 单一同位素质量: 413.21125364
• SMILES: C(c1cc(N2CCN(C3CN(C4CCSCC4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)C1CCSCC1)(F)F
• InChI: InChI=1S/C21H30F3N3S/c22-21(23,24)17-3-1-4-19(15-17)25-9-11-26(12-10-25)20-5-2-8-27(16-20)18-6-13-28-14-7-18/h1,3-4,15,18,20H,2,5-14,16H2
• InChIKey: ILPKOUBFJPTYDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(thian-4-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(thian-4-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.516833
• LogD (pH = 7.4): 1.5514271
• Log P: 4.143127
• 摩尔折射率: 112.1938 cm^3
• 极化性: 42.123764 Å^3
• 极化表面积: 9.72 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: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.48
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3