1-[3-(2-methylphenyl)phenyl]-N-(thiolan-3-yl)piperidin-4-amine

• ChemBase ID: 772728
• Molecular Formular: C22H28N2S
• Molecular Mass: 352.53612
• Monoisotopic Mass: 352.19731991
• SMILES: N1(c2cc(c3c(C)cccc3)ccc2)CCC(NC2CCSC2)CC1
• Canonical SMILES: Cc1ccccc1c1cccc(c1)N1CCC(CC1)NC1CSCC1
• InChI: InChI=1S/C22H28N2S/c1-17-5-2-3-8-22(17)18-6-4-7-21(15-18)24-12-9-19(10-13-24)23-20-11-14-25-16-20/h2-8,15,19-20,23H,9-14,16H2,1H3
• InChIKey: FGABLZVJKSTEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methylphenyl)phenyl]-N-(thiolan-3-yl)piperidin-4-amine
• IUPAC Traditional name: 1-[3-(2-methylphenyl)phenyl]-N-(thiolan-3-yl)piperidin-4-amine
• Synonyms: 1-(2'-methyl-3-biphenylyl)-N-(tetrahydro-3-thienyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2790774
• LogD (pH = 7.4): 1.9532076
• Log P: 4.5224876
• Molar Refractivity: 110.5621 cm^3
• Polarizability: 44.010967 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.52
• LOG S: -4.63
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4