3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 471825
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C20H26N4O2/c25-19-17(14-15-6-1-2-8-18(15)22-19)20(26)24-12-4-3-7-16(24)9-13-23-11-5-10-21-23/h5,10-11,14,16H,1-4,6-9,12-13H2,(H,22,25)
• InChIKey: DAYIJOHGDYRVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-5,6,7,8-tetrahydro-1H-quinolin-2-one
• Synonyms: 3-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-5,6,7,8-tetrahydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3928487
• LogD (pH = 7.4): 1.3928807
• Log P: 1.3929875
• Molar Refractivity: 112.8291 cm^3
• Polarizability: 38.197357 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.35
• LOG S: -2.94
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4