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

• ChemBase ID: 538503
• Molecular Formular: C20H23NO2S
• Molecular Mass: 341.46712
• Monoisotopic Mass: 341.14494998
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C20H23NO2S/c1-15-4-2-3-5-19(15)24-18-10-12-21(13-11-18)20(23)17-8-6-16(14-22)7-9-17/h2-9,18,22H,10-14H2,1H3
• InChIKey: CYDSSMTUVFZNAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.891496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2478535
• LogD (pH = 7.4): 3.2478535
• Log P: 3.2478535
• Molar Refractivity: 101.1652 cm^3
• Polarizability: 38.50045 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.47
• LOG S: -3.8
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4