1-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 709943
• 分子式: C20H25F3N4S
• 平均质量: 410.4995096
• 单一同位素质量: 410.17520248
• SMILES: C(c1cc(N2CCN(C3CN(Cc4nccs4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1nccs1)(F)F
• InChI: InChI=1S/C20H25F3N4S/c21-20(22,23)16-3-1-4-17(13-16)26-8-10-27(11-9-26)18-5-2-7-25(14-18)15-19-24-6-12-28-19/h1,3-4,6,12-13,18H,2,5,7-11,14-15H2
• InChIKey: GHWXLXAEEMHUKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(1,3-thiazol-2-ylmethyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2807575
• LogD (pH = 7.4): 3.058195
• Log P: 3.7468991
• 摩尔折射率: 106.8887 cm^3
• 极化性: 39.863804 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.53
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4