1-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4,5,6,7,8-octahydroquinolin-2-one

• ChemBase ID: 340099
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(C2=C(CCC1=O)CCCC2)CC(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)CN1C(=O)CCC2=C1CCCC2
• InChI: InChI=1S/C21H30N4O2/c26-20-7-6-18-4-1-2-5-19(18)25(20)16-21(27)23-13-8-17(9-14-23)10-15-24-12-3-11-22-24/h3,11-12,17H,1-2,4-10,13-16H2
• InChIKey: YPSNKVPRAUJXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,4,5,6,7,8-octahydroquinolin-2-one
• IUPAC Traditional name: 1-(2-oxo-2-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-3,4,5,6,7,8-hexahydroquinolin-2-one
• Synonyms: 1-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}ethyl)-3,4,5,6,7,8-hexahydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.297117
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.102895
• LogD (pH = 7.4): 1.1030296
• Log P: 1.1030313
• Molar Refractivity: 116.8932 cm^3
• Polarizability: 40.200813 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -4.07
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5