3-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 711132
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCCC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C22H22N2O3/c1-27-17-9-6-8-16(13-17)20-11-4-5-12-24(20)22(26)18-14-15-7-2-3-10-19(15)23-21(18)25/h2-3,6-10,13-14,20H,4-5,11-12H2,1H3,(H,23,25)
• InChIKey: UGVRRSXUYUNIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.771487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3017297
• LogD (pH = 7.4): 3.3017282
• Log P: 3.30173
• Molar Refractivity: 105.8571 cm^3
• Polarizability: 39.785706 Å^3
• Polar Surface Area: 58.64 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: 2.9
• LOG S: -4.32
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 3