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

• ChemBase ID: 376642
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCOC)CCC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C20H28N4O3/c1-14(2)17-7-6-16(19(25)22-17)20(26)24-9-4-5-15(13-24)18-21-8-10-23(18)11-12-27-3/h6-8,10,14-15H,4-5,9,11-13H2,1-3H3,(H,22,25)
• InChIKey: HXHBVCHMIGPDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.693721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2823821
• LogD (pH = 7.4): 0.91297096
• Log P: 0.94098735
• Molar Refractivity: 105.5278 cm^3
• Polarizability: 39.554573 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.19
• LOG S: -3.39
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 6