5,6-dimethyl-3-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 768635
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ccncc3)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H25N5O2/c1-15-12-19(21(28)25-16(15)2)22(29)27-10-3-4-18(14-27)20-24-9-11-26(20)13-17-5-7-23-8-6-17/h5-9,11-12,18H,3-4,10,13-14H2,1-2H3,(H,25,28)
• InChIKey: NAIPFBXEZZKIMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5,6-dimethyl-3-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 5,6-dimethyl-3-({3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06502922
• LogD (pH = 7.4): 0.8188527
• Log P: 0.85062957
• Molar Refractivity: 112.2264 cm^3
• Polarizability: 42.017803 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.18
• LOG S: -2.22
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4