3-[3-(2-methoxybenzoyl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine

• ChemBase ID: 477216
• Molecular Formular: C20H22N2O3S
• Molecular Mass: 370.46528
• Monoisotopic Mass: 370.13511357
• SMILES: C(=O)(N1CC(C(=O)c2c(OC)cccc2)CCC1)c1c(nccc1)SC
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)c1cccnc1SC
• InChI: InChI=1S/C20H22N2O3S/c1-25-17-10-4-3-8-15(17)18(23)14-7-6-12-22(13-14)20(24)16-9-5-11-21-19(16)26-2/h3-5,8-11,14H,6-7,12-13H2,1-2H3
• InChIKey: IHVGDSOFBRPZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methoxybenzoyl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• IUPAC Traditional name: 3-[3-(2-methoxybenzoyl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• Synonyms: (2-methoxyphenyl)(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.1018229
• Log P: 3.1018264
• Molar Refractivity: 104.3535 cm^3
• Polarizability: 39.658405 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.920941
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1015506

供应商提供(Chembridge)

• Log P: 3.23
• LOG S: -3.73
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0