1-[1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 762848
• 分子式: C20H23F3N4OS
• 平均质量: 424.4830296
• 单一同位素质量: 424.15446704
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)ncsc1
• Canonical SMILES: O=C(c1cscn1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N4OS/c21-20(22,23)15-3-1-4-16(11-15)25-7-9-26(10-8-25)17-5-2-6-27(12-17)19(28)18-13-29-14-24-18/h1,3-4,11,13-14,17H,2,5-10,12H2
• InChIKey: OKPAJFUMJZLAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(1,3-thiazol-4-ylcarbonyl)-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): 1.6656371
• LogD (pH = 7.4): 3.1835794
• Log P: 3.4161787
• 摩尔折射率: 107.5188 cm^3
• 极化性: 39.44989 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.58
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3