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

• ChemBase ID: 857093
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2c[nH]c(=O)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H21N5O2/c26-18-4-3-16(12-23-18)20(27)25-10-1-2-17(14-25)19-22-9-11-24(19)13-15-5-7-21-8-6-15/h3-9,11-12,17H,1-2,10,13-14H2,(H,23,26)
• InChIKey: XRALHHAQQKFQQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6626549
• LogD (pH = 7.4): 0.22107562
• Log P: 0.2530064
• Molar Refractivity: 102.0502 cm^3
• Polarizability: 38.340424 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