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

• ChemBase编号: 544696
• 分子式: C21H24F3N3OS
• 平均质量: 423.4949696
• 单一同位素质量: 423.15921806
• SMILES: N1(C(=O)c2cscc2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(c1cscc1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3OS/c22-21(23,24)17-3-1-4-18(13-17)25-8-10-26(11-9-25)19-5-2-7-27(14-19)20(28)16-6-12-29-15-16/h1,3-4,6,12-13,15,19H,2,5,7-11,14H2
• InChIKey: NEGMHMMDUMRKIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(thiophene-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(thiophene-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(3-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): 2.2747092
• LogD (pH = 7.4): 3.8600283
• Log P: 4.1519775
• 摩尔折射率: 109.7882 cm^3
• 极化性: 40.264057 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: -5.3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3