3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 746981
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC3CCC3)CCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H26N4O2/c1-14-7-8-17(19(25)22-14)20(26)24-10-3-6-16(13-24)18-21-9-11-23(18)12-15-4-2-5-15/h7-9,11,15-16H,2-6,10,12-13H2,1H3,(H,22,25)
• InChIKey: NDXQRDLPMVIWMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-6-methyl-1H-pyridin-2-one
• Synonyms: 3-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-6-methyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.751439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65897393
• LogD (pH = 7.4): 1.296659
• Log P: 1.3256136
• Molar Refractivity: 102.0317 cm^3
• Polarizability: 38.122543 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.77
• LOG S: -2.44
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4