6-methyl-3-({4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 404726
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C22H29N3O2/c1-16-4-5-20-18(13-16)14-19(22(27)23-20)15-24-10-6-17(7-11-24)8-12-25-9-2-3-21(25)26/h4-5,13-14,17H,2-3,6-12,15H2,1H3,(H,23,27)
• InChIKey: VWVHJLGJQASXCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-({4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-methyl-3-({4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-quinolin-2-one
• Synonyms: 6-methyl-3-({4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8925717
• LogD (pH = 7.4): 0.7537247
• Log P: 2.2420087
• Molar Refractivity: 110.2926 cm^3
• Polarizability: 41.291016 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: 2.53
• LOG S: -4.04
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5