1-[1-(thiophene-2-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 672187
• 分子式: C21H24F3N3OS
• 平均质量: 423.4949696
• 单一同位素质量: 423.15921806
• SMILES: N1(C(=O)c2sccc2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(c1cccs1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3OS/c22-21(23,24)16-4-1-5-17(14-16)25-9-11-26(12-10-25)18-6-2-8-27(15-18)20(28)19-7-3-13-29-19/h1,3-5,7,13-14,18H,2,6,8-12,15H2
• InChIKey: HSWFULWXVCRISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(thiophene-2-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(thiophene-2-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(2-thienylcarbonyl)-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): 2.6616375
• LogD (pH = 7.4): 4.1019316
• Log P: 4.284417
• 摩尔折射率: 109.5723 cm^3
• 极化性: 40.269287 Å^3
• 极化表面积: 26.79 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: 3.48
• LOG S: -5.22
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3