6-(methylsulfanyl)-2-(piperidin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 325179
• Molecular Formular: C16H24N2S
• Molecular Mass: 276.44016
• Monoisotopic Mass: 276.16601978
• SMILES: N1(Cc2c(cc(SC)cc2)CC1)CC1CNCCC1
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)CC1CCCNC1
• InChI: InChI=1S/C16H24N2S/c1-19-16-5-4-15-12-18(8-6-14(15)9-16)11-13-3-2-7-17-10-13/h4-5,9,13,17H,2-3,6-8,10-12H2,1H3
• InChIKey: OEUQSXZFHIWQDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylsulfanyl)-2-(piperidin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-(methylsulfanyl)-2-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 6-(methylthio)-2-(piperidin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9866368
• LogD (pH = 7.4): -0.23141411
• Log P: 2.728664
• Molar Refractivity: 85.5448 cm^3
• Polarizability: 33.340332 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.99
• LOG S: -2.76
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3