3-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase ID: 744263
• Molecular Formular: C23H26ClFN2O3
• Molecular Mass: 432.9155432
• Monoisotopic Mass: 432.1615986
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C23H26ClFN2O3/c1-30-19-6-2-4-17(12-19)14-26-22(28)10-7-16-5-3-11-27(15-16)23(29)18-8-9-21(25)20(24)13-18/h2,4,6,8-9,12-13,16H,3,5,7,10-11,14-15H2,1H3,(H,26,28)
• InChIKey: UGTIJLWEIQCMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• Synonyms: 3-[1-(3-chloro-4-fluorobenzoyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.912384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7857544
• LogD (pH = 7.4): 3.7857547
• Log P: 3.7857547
• Molar Refractivity: 115.2267 cm^3
• Polarizability: 43.91871 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.45
• LOG S: -5.81
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6