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

• ChemBase ID: 427136
• Molecular Formular: C17H21ClN4O3
• Molecular Mass: 364.82664
• Monoisotopic Mass: 364.13021823
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCOC)CC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1cc(Cl)c[nH]c1=O
• InChI: InChI=1S/C17H21ClN4O3/c1-25-9-8-21-7-4-19-15(21)12-2-5-22(6-3-12)17(24)14-10-13(18)11-20-16(14)23/h4,7,10-12H,2-3,5-6,8-9H2,1H3,(H,20,23)
• InChIKey: QMWYMHHNRYATCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.237757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4683767
• LogD (pH = 7.4): 0.1690572
• Log P: 0.20410839
• Molar Refractivity: 95.5833 cm^3
• Polarizability: 35.931797 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.13
• LOG S: -2.21
• Polar Surface Area: 80.22 Å^2
• Rotatable Bonds: 5