(6-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridin-2-yl)methanol

• ChemBase ID: 387299
• Molecular Formular: C19H22N2O2S
• Molecular Mass: 342.45518
• Monoisotopic Mass: 342.14019895
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)c1nc(CO)ccc1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H22N2O2S/c1-14-5-2-3-8-18(14)24-16-9-11-21(12-10-16)19(23)17-7-4-6-15(13-22)20-17/h2-8,16,22H,9-13H2,1H3
• InChIKey: DCLOMEOVISJNRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridin-2-yl)methanol
• IUPAC Traditional name: (6-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridin-2-yl)methanol
• Synonyms: [6-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)-2-pyridinyl]methanol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.497497
• LogD (pH = 7.4): 2.4975033
• Log P: 2.4975033
• Molar Refractivity: 98.1141 cm^3
• Polarizability: 37.605335 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.14076
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.59
• LOG S: -3.06
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3