4-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}phenol

• ChemBase ID: 461990
• Molecular Formular: C19H21NO2S
• Molecular Mass: 327.44054
• Monoisotopic Mass: 327.12929992
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H21NO2S/c1-14-4-2-3-5-18(14)23-17-10-12-20(13-11-17)19(22)15-6-8-16(21)9-7-15/h2-9,17,21H,10-13H2,1H3
• InChIKey: ZFMFIWPUQPOECK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}phenol
• IUPAC Traditional name: 4-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}phenol
• Synonyms: 4-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.462112
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7111673
• LogD (pH = 7.4): 3.6757808
• Log P: 3.711638
• Molar Refractivity: 96.3302 cm^3
• Polarizability: 36.647205 Å^3
• Polar Surface Area: 40.54 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: 3.29
• LOG S: -3.82
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3