N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)thian-4-amine

• ChemBase ID: 319659
• Molecular Formular: C22H30N4S
• Molecular Mass: 382.5654
• Monoisotopic Mass: 382.21911798
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC2CCSCC2)cccn1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNC1CCSCC1
• InChI: InChI=1S/C22H30N4S/c1-18-5-2-3-7-21(18)25-11-13-26(14-12-25)22-19(6-4-10-23-22)17-24-20-8-15-27-16-9-20/h2-7,10,20,24H,8-9,11-17H2,1H3
• InChIKey: HNDSVDZAJLFESL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)thian-4-amine
• IUPAC Traditional name: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)thian-4-amine
• Synonyms: ({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)tetrahydro-2H-thiopyran-4-ylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95834357
• LogD (pH = 7.4): 2.3137462
• Log P: 4.120745
• Molar Refractivity: 117.9341 cm^3
• Polarizability: 44.634354 Å^3
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.25
• LOG S: -5.19
• Polar Surface Area: 31.4 Å^2
• Rotatable Bonds: 5