1-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 388605
• Molecular Formular: C21H30F3N3S2
• Molecular Mass: 445.6082096
• Monoisotopic Mass: 445.18332464
• SMILES: C(c1cc(N2CCN(C3CN(C4CSCCSC4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)C1CSCCSC1)(F)F
• InChI: InChI=1S/C21H30F3N3S2/c22-21(23,24)17-3-1-4-18(13-17)25-7-9-26(10-8-25)19-5-2-6-27(14-19)20-15-28-11-12-29-16-20/h1,3-4,13,19-20H,2,5-12,14-16H2
• InChIKey: NDCZHWGCUDNLQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 1-[1-(1,4-dithiepan-6-yl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8098328
• LogD (pH = 7.4): 2.1717646
• Log P: 4.2440763
• Molar Refractivity: 120.1001 cm^3
• Polarizability: 45.191452 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.46
• LOG S: -4.82
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3