1-{[4-(methylsulfanyl)phenyl]methyl}-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 612382
• Molecular Formular: C23H26N4OS
• Molecular Mass: 406.54374
• Monoisotopic Mass: 406.18273247
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)C1CCN(Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1[nH]ncc1
• InChI: InChI=1S/C23H26N4OS/c1-29-21-7-5-17(6-8-21)16-27-13-10-18(11-14-27)23(28)25-20-4-2-3-19(15-20)22-9-12-24-26-22/h2-9,12,15,18H,10-11,13-14,16H2,1H3,(H,24,26)(H,25,28)
• InChIKey: KNWGJHYELIRKEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(methylsulfanyl)phenyl]methyl}-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-{[4-(methylsulfanyl)phenyl]methyl}-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[4-(methylthio)benzyl]-N-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.934255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1691314
• LogD (pH = 7.4): 2.9384453
• Log P: 3.9216828
• Molar Refractivity: 122.7199 cm^3
• Polarizability: 47.477905 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.92
• LOG S: -5.5
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5