1-methyl-4-[(5-methylthiophen-2-yl)methyl]-2-phenylpiperazine

• ChemBase ID: 426469
• Molecular Formular: C17H22N2S
• Molecular Mass: 286.43498
• Monoisotopic Mass: 286.15036971
• SMILES: N1(C(CN(Cc2sc(cc2)C)CC1)c1ccccc1)C
• Canonical SMILES: Cc1ccc(s1)CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C17H22N2S/c1-14-8-9-16(20-14)12-19-11-10-18(2)17(13-19)15-6-4-3-5-7-15/h3-9,17H,10-13H2,1-2H3
• InChIKey: FULCCOPNHSVULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(5-methylthiophen-2-yl)methyl]-2-phenylpiperazine
• IUPAC Traditional name: 1-methyl-4-[(5-methylthiophen-2-yl)methyl]-2-phenylpiperazine
• Synonyms: 1-methyl-4-[(5-methyl-2-thienyl)methyl]-2-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.97442704
• LogD (pH = 7.4): 2.6248465
• Log P: 4.1047444
• Molar Refractivity: 86.8798 cm^3
• Polarizability: 33.728718 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.66
• LOG S: -2.55
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3