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

• ChemBase ID: 493269
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C(C)C)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C17H21ClN4O2/c1-11(2)22-8-5-19-15(22)12-3-6-21(7-4-12)17(24)13-9-14(18)16(23)20-10-13/h5,8-12H,3-4,6-7H2,1-2H3,(H,20,23)
• InChIKey: SCPJLXFGHYEFDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.24316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35546446
• LogD (pH = 7.4): 0.98991805
• Log P: 1.0244669
• Molar Refractivity: 93.7072 cm^3
• Polarizability: 35.208027 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.26
• LOG S: -2.83
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3