3-[2-(methylsulfanyl)benzoyl]-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine

• ChemBase ID: 490509
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: n1[nH]c(cc1CN1CC(C(=O)c2c(SC)cccc2)CCC1)C(C)C
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C20H27N3OS/c1-14(2)18-11-16(21-22-18)13-23-10-6-7-15(12-23)20(24)17-8-4-5-9-19(17)25-3/h4-5,8-9,11,14-15H,6-7,10,12-13H2,1-3H3,(H,21,22)
• InChIKey: DCVNKTTZWKRZKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(methylsulfanyl)benzoyl]-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine
• IUPAC Traditional name: 1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• Synonyms: {1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.180466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0219724
• LogD (pH = 7.4): 3.954661
• Log P: 3.9988294
• Molar Refractivity: 106.7151 cm^3
• Polarizability: 40.808704 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.09
• LOG S: -4.54
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4