4-[(2-methylphenyl)sulfanyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine

• ChemBase ID: 822622
• Molecular Formular: C20H21N3OS
• Molecular Mass: 351.46524
• Monoisotopic Mass: 351.14053331
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1SC1CCN(CC1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C20H21N3OS/c1-15-6-2-3-8-19(15)25-16-9-12-22(13-10-16)20(24)17-14-21-23-11-5-4-7-18(17)23/h2-8,11,14,16H,9-10,12-13H2,1H3
• InChIKey: MRXIEUDJWXEBKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylphenyl)sulfanyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• IUPAC Traditional name: 4-[(2-methylphenyl)sulfanyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• Synonyms: 3-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)pyrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5451298
• LogD (pH = 7.4): 3.5451403
• Log P: 3.5451405
• Molar Refractivity: 114.2692 cm^3
• Polarizability: 39.680557 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.11
• LOG S: -4.42
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 3