4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 829301
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H21N3O3/c25-20-11-18(17-7-1-2-8-19(17)23-20)21(26)24-10-4-6-16(13-24)27-14-15-5-3-9-22-12-15/h1-3,5,7-9,11-12,16H,4,6,10,13-14H2,(H,23,25)
• InChIKey: SNFCUPAXYRNVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 4-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5938798
• LogD (pH = 7.4): 1.653203
• Log P: 1.6540288
• Molar Refractivity: 103.6044 cm^3
• Polarizability: 38.90047 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -1.43
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4