3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 777831
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C22H29N3O2/c1-17-5-4-13-24(16-17)20-10-8-19(9-11-20)15-23-21(26)12-14-25-18(2)6-3-7-22(25)27/h3,6-11,17H,4-5,12-16H2,1-2H3,(H,23,26)
• InChIKey: OAERNWSTPLPFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-(2-methyl-6-oxopyridin-1-yl)-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}propanamide
• Synonyms: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-[4-(3-methylpiperidin-1-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.836993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2925322
• LogD (pH = 7.4): 2.6160216
• Log P: 2.6221962
• Molar Refractivity: 111.9188 cm^3
• Polarizability: 41.406418 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.49
• LOG S: -4.01
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6