7-methyl-3-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 844369
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CC(C(=O)N2CCCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H27N3O2/c1-15-6-7-16-12-18(20(25)22-19(16)11-15)14-23-8-4-5-17(13-23)21(26)24-9-2-3-10-24/h6-7,11-12,17H,2-5,8-10,13-14H2,1H3,(H,22,25)
• InChIKey: LPICUNRDVQPLSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-methyl-3-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• Synonyms: 7-methyl-3-{[3-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88818234
• LogD (pH = 7.4): 0.7814005
• Log P: 2.2093146
• Molar Refractivity: 105.5635 cm^3
• Polarizability: 39.44879 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.71
• LOG S: -4.09
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3