3-{[methyl({3-[(4-methylphenyl)sulfanyl]propyl})amino]methyl}piperidin-3-ol

• ChemBase ID: 673276
• Molecular Formular: C17H28N2OS
• Molecular Mass: 308.48202
• Monoisotopic Mass: 308.19223453
• SMILES: C1(CN(CCCSc2ccc(cc2)C)C)(O)CNCCC1
• Canonical SMILES: CN(CC1(O)CCCNC1)CCCSc1ccc(cc1)C
• InChI: InChI=1S/C17H28N2OS/c1-15-5-7-16(8-6-15)21-12-4-11-19(2)14-17(20)9-3-10-18-13-17/h5-8,18,20H,3-4,9-14H2,1-2H3
• InChIKey: PTNUWEOOIFSFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[methyl({3-[(4-methylphenyl)sulfanyl]propyl})amino]methyl}piperidin-3-ol
• IUPAC Traditional name: 3-{[methyl({3-[(4-methylphenyl)sulfanyl]propyl})amino]methyl}piperidin-3-ol
• Synonyms: 3-[(methyl{3-[(4-methylphenyl)thio]propyl}amino)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.051386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.167891
• LogD (pH = 7.4): -0.6984856
• Log P: 2.4245384
• Molar Refractivity: 92.9093 cm^3
• Polarizability: 36.516346 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.73
• LOG S: -2.77
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 7