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

• ChemBase ID: 749154
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C(C)C)CCC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C17H21ClN4O2/c1-11(2)22-7-5-19-15(22)12-4-3-6-21(10-12)17(24)14-8-13(18)9-20-16(14)23/h5,7-9,11-12H,3-4,6,10H2,1-2H3,(H,20,23)
• InChIKey: ZOHDTWNZZTWBAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.237713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52522385
• LogD (pH = 7.4): 1.1474121
• Log P: 1.1803744
• Molar Refractivity: 93.5532 cm^3
• Polarizability: 35.200813 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: -0.22
• LOG S: -2.87
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3