3-(1H-pyrazol-3-yl)-N-{2-[2-(pyridin-2-yl)ethyl]phenyl}piperidine-1-carboxamide

• ChemBase ID: 500585
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: C(=O)(N1CC(c2n[nH]cc2)CCC1)Nc1c(CCc2ncccc2)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]cc1)Nc1ccccc1CCc1ccccn1
• InChI: InChI=1S/C22H25N5O/c28-22(27-15-5-7-18(16-27)21-12-14-24-26-21)25-20-9-2-1-6-17(20)10-11-19-8-3-4-13-23-19/h1-4,6,8-9,12-14,18H,5,7,10-11,15-16H2,(H,24,26)(H,25,28)
• InChIKey: QBDFGGHKYAPWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-3-yl)-N-{2-[2-(pyridin-2-yl)ethyl]phenyl}piperidine-1-carboxamide
• IUPAC Traditional name: 3-(1H-pyrazol-3-yl)-N-{2-[2-(pyridin-2-yl)ethyl]phenyl}piperidine-1-carboxamide
• Synonyms: 3-(1H-pyrazol-3-yl)-N-[2-(2-pyridin-2-ylethyl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.429869
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0541978
• LogD (pH = 7.4): 3.3722548
• Log P: 3.378533
• Molar Refractivity: 111.0697 cm^3
• Polarizability: 41.606068 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -2.81
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5