4-{2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase ID: 446953
• Molecular Formular: C20H20ClN3O3
• Molecular Mass: 385.8441
• Monoisotopic Mass: 385.1193192
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CC(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1CCCN(C1)C(=O)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C20H20ClN3O3/c21-16-7-5-14(6-8-16)15-3-2-10-23(11-15)18(25)12-24-19(26)13-27-17-4-1-9-22-20(17)24/h1,4-9,15H,2-3,10-13H2
• InChIKey: CDMQKQDCGNPBBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC Traditional name: 4-{2-[3-(4-chlorophenyl)piperidin-1-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
• Synonyms: 4-{2-[3-(4-chlorophenyl)-1-piperidinyl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.218239
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0667844
• LogD (pH = 7.4): 2.0670424
• Log P: 2.0670455
• Molar Refractivity: 101.3112 cm^3
• Polarizability: 39.127045 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.41
• LOG S: -4.93
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3