3-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 676608
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C21H27N3O2/c25-20-9-5-12-23(20)13-10-18-7-3-4-11-24(18)15-17-14-16-6-1-2-8-19(16)22-21(17)26/h1-2,6,8,14,18H,3-5,7,9-13,15H2,(H,22,26)
• InChIKey: IRRTVOKSTZCQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-quinolin-2-one
• Synonyms: 3-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2257253
• LogD (pH = 7.4): 0.44866115
• Log P: 1.863303
• Molar Refractivity: 105.001 cm^3
• Polarizability: 39.526573 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.8
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5