1-{[3-(methylsulfanyl)phenyl]methyl}-N-phenylpiperidin-3-amine

• ChemBase ID: 373504
• Molecular Formular: C19H24N2S
• Molecular Mass: 312.47226
• Monoisotopic Mass: 312.16601978
• SMILES: N1(Cc2cc(SC)ccc2)CC(Nc2ccccc2)CCC1
• Canonical SMILES: CSc1cccc(c1)CN1CCCC(C1)Nc1ccccc1
• InChI: InChI=1S/C19H24N2S/c1-22-19-11-5-7-16(13-19)14-21-12-6-10-18(15-21)20-17-8-3-2-4-9-17/h2-5,7-9,11,13,18,20H,6,10,12,14-15H2,1H3
• InChIKey: SARXDVVTAUBHAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(methylsulfanyl)phenyl]methyl}-N-phenylpiperidin-3-amine
• IUPAC Traditional name: 1-{[3-(methylsulfanyl)phenyl]methyl}-N-phenylpiperidin-3-amine
• Synonyms: 1-[3-(methylthio)benzyl]-N-phenyl-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3317379
• LogD (pH = 7.4): 3.0638614
• Log P: 4.282923
• Molar Refractivity: 98.8536 cm^3
• Polarizability: 37.858124 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.74
• LOG S: -4.28
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4