N-{[3-(methylsulfanyl)phenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase ID: 745461
• Molecular Formular: C17H22N4S
• Molecular Mass: 314.44838
• Monoisotopic Mass: 314.15651772
• SMILES: N1(c2ncccn2)CC(NCc2cc(SC)ccc2)CCC1
• Canonical SMILES: CSc1cccc(c1)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H22N4S/c1-22-16-7-2-5-14(11-16)12-20-15-6-3-10-21(13-15)17-18-8-4-9-19-17/h2,4-5,7-9,11,15,20H,3,6,10,12-13H2,1H3
• InChIKey: SYMCBMMIJFAWFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(methylsulfanyl)phenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC Traditional name: N-{[3-(methylsulfanyl)phenyl]methyl}-1-(pyrimidin-2-yl)piperidin-3-amine
• Synonyms: N-[3-(methylthio)benzyl]-1-(2-pyrimidinyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16136539
• LogD (pH = 7.4): 1.4339467
• Log P: 3.2904167
• Molar Refractivity: 94.404 cm^3
• Polarizability: 36.011032 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.08
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4