N-[(3-methoxyphenyl)methyl]-3-[1-(8-methoxyquinolin-2-yl)piperidin-3-yl]propanamide

• ChemBase ID: 753546
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: n1c(N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)ccc2c1c(OC)ccc2
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)c1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C26H31N3O3/c1-31-22-9-3-6-20(16-22)17-27-25(30)14-11-19-7-5-15-29(18-19)24-13-12-21-8-4-10-23(32-2)26(21)28-24/h3-4,6,8-10,12-13,16,19H,5,7,11,14-15,17-18H2,1-2H3,(H,27,30)
• InChIKey: HXLDTRKYPJIBRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-[1-(8-methoxyquinolin-2-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-[1-(8-methoxyquinolin-2-yl)piperidin-3-yl]propanamide
• Synonyms: N-(3-methoxybenzyl)-3-[1-(8-methoxy-2-quinolinyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -6.41
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 4.92

JChem

• Molar Refractivity: 126.4603 cm^3
• Polarizability: 49.775654 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.505535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.429245
• LogD (pH = 7.4): 4.443318
• Log P: 4.4435005