3-[(methylsulfanyl)methyl]-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidine

• ChemBase ID: 746281
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C17H21N3OS/c1-22-13-14-6-4-10-19(12-14)17(21)15-7-2-3-8-16(15)20-11-5-9-18-20/h2-3,5,7-9,11,14H,4,6,10,12-13H2,1H3
• InChIKey: RUKJAMPGZVAHCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylsulfanyl)methyl]-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-[(methylsulfanyl)methyl]-1-[2-(pyrazol-1-yl)benzoyl]piperidine
• Synonyms: 3-[(methylthio)methyl]-1-[2-(1H-pyrazol-1-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.815596
• LogD (pH = 7.4): 2.8156517
• Log P: 2.8156524
• Molar Refractivity: 92.4146 cm^3
• Polarizability: 35.466763 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.11
• LOG S: -3.3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4