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

• ChemBase ID: 442315
• Molecular Formular: C21H26F3N3S
• Molecular Mass: 409.5114496
• Monoisotopic Mass: 409.17995351
• SMILES: C(c1cc(N2CCN(C3CN(Cc4sccc4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1cccs1)(F)F
• InChI: InChI=1S/C21H26F3N3S/c22-21(23,24)17-4-1-5-18(14-17)26-9-11-27(12-10-26)19-6-2-8-25(15-19)16-20-7-3-13-28-20/h1,3-5,7,13-14,19H,2,6,8-12,15-16H2
• InChIKey: WMXHZIYNTOUUQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-[1-(2-thienylmethyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5798192
• LogD (pH = 7.4): 3.174376
• Log P: 4.927821
• Molar Refractivity: 109.2432 cm^3
• Polarizability: 40.695126 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.59
• LOG S: -4.36
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4