N-[2-(ethylsulfanyl)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine

• ChemBase ID: 534879
• Molecular Formular: C20H28N4S
• Molecular Mass: 356.52812
• Monoisotopic Mass: 356.20346792
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(CC1)NCCSCC
• Canonical SMILES: CCSCCNC1CCN(CC1)c1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C20H28N4S/c1-3-25-14-11-22-18-8-12-24(13-9-18)19-6-4-5-17(15-19)20-7-10-21-16(2)23-20/h4-7,10,15,18,22H,3,8-9,11-14H2,1-2H3
• InChIKey: VEJDYIZFLDBQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethylsulfanyl)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• IUPAC Traditional name: N-[2-(ethylsulfanyl)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• Synonyms: N-[2-(ethylthio)ethyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 42.8844 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.05872334
• LogD (pH = 7.4): 0.8768521
• Log P: 3.4082046
• Molar Refractivity: 108.6196 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 3.39
• LOG S: -3.69