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

• ChemBase ID: 434189
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)c2c[nH]c(=O)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H21N5O2/c26-18-7-6-15(12-23-18)20(27)25-10-3-4-16(13-25)19-22-9-11-24(19)14-17-5-1-2-8-21-17/h1-2,5-9,11-12,16H,3-4,10,13-14H2,(H,23,26)
• InChIKey: FZUFEVCRMMYWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4056824
• LogD (pH = 7.4): 0.30689135
• Log P: 0.3344783
• Molar Refractivity: 101.528 cm^3
• Polarizability: 38.342896 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: -1.0
• LOG S: -1.01
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 4